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/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Aptamer1-81c69490/inputs/seq.fa: 1 curr_seq: _GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCAGCACCACCACCAGCACCAGCACCACCACCGGAA 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 38 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: 195 n_atoms_counter: 195 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 38.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -149.919793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.919793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.919793 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -148.265513 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -231.357224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.357224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.357224 (E_RNA) where: Base-Base interactions energy: -103.129 where: short stacking energy: -98.434 Base-Backbone interact. energy: -0.143 local terms energy: -128.085566 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -25.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -226.654937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.654937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.654937 (E_RNA) where: Base-Base interactions energy: -116.641 where: short stacking energy: -107.371 Base-Backbone interact. energy: -0.144 local terms energy: -109.870063 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -199.624986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.624986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.624986 (E_RNA) where: Base-Base interactions energy: -82.423 where: short stacking energy: -79.236 Base-Backbone interact. energy: -0.082 local terms energy: -117.119178 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -22.113 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -175.004047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.004047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.004047 (E_RNA) where: Base-Base interactions energy: -75.108 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.368 local terms energy: -99.527993 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -190.748325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.748325 (E_RNA) where: Base-Base interactions energy: -82.037 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.147 local terms energy: -108.563927 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -16.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -161.768338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.768338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.768338 (E_RNA) where: Base-Base interactions energy: -60.812 where: short stacking energy: -60.812 Base-Backbone interact. energy: -0.190 local terms energy: -100.767014 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -164.719060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.719060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.719060 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -54.656 Base-Backbone interact. energy: 0.205 local terms energy: -90.531620 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -148.951256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.951256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.951256 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -147.296974 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -148.951256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.951256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.951256 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -147.296974 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -148.951256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.951256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.951256 (E_RNA) where: Base-Base interactions energy: -1.654 where: short stacking energy: -1.654 Base-Backbone interact. energy: -0.000 local terms energy: -147.296974 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -243.048448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.048448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.048448 (E_RNA) where: Base-Base interactions energy: -113.872 where: short stacking energy: -113.872 Base-Backbone interact. energy: -0.077 local terms energy: -129.099430 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -231.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.617564 (E_RNA) where: Base-Base interactions energy: -108.467 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.096 local terms energy: -123.054487 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -224.908742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.908742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.908742 (E_RNA) where: Base-Base interactions energy: -98.576 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.054 local terms energy: -126.278402 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -221.651013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.651013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.651013 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.070 local terms energy: -106.076419 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -216.741886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.741886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741886 (E_RNA) where: Base-Base interactions energy: -123.432 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.309 local terms energy: -93.000347 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -205.195873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195873 (E_RNA) where: Base-Base interactions energy: -106.432 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.434 local terms energy: -98.330270 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -152.364302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.364302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.364302 (E_RNA) where: Base-Base interactions energy: -77.223 where: short stacking energy: -50.169 Base-Backbone interact. energy: 0.708 local terms energy: -75.849660 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -143.362765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.362765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.362765 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -51.513 Base-Backbone interact. energy: -0.235 local terms energy: -91.614523 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -135.693680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.693680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.693680 (E_RNA) where: Base-Base interactions energy: -44.989 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.617 local terms energy: -90.087647 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -131.846849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.846849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.846849 (E_RNA) where: Base-Base interactions energy: -57.525 where: short stacking energy: -45.783 Base-Backbone interact. energy: -0.280 local terms energy: -74.041807 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.681 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: 4 Temperature: 0.900000 Total energy: -242.420656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.420656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.420656 (E_RNA) where: Base-Base interactions energy: -125.222 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.306 local terms energy: -116.891996 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -238.064383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.064383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.064383 (E_RNA) where: Base-Base interactions energy: -110.410 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.290 local terms energy: -127.364150 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -255.795568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.795568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.795568 (E_RNA) where: Base-Base interactions energy: -131.050 where: short stacking energy: -102.030 Base-Backbone interact. energy: 0.276 local terms energy: -125.021082 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -214.809519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.809519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.809519 (E_RNA) where: Base-Base interactions energy: -96.225 where: short stacking energy: -88.106 Base-Backbone interact. energy: -0.122 local terms energy: -118.463104 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -228.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655662 (E_RNA) where: Base-Base interactions energy: -120.060 where: short stacking energy: -77.264 Base-Backbone interact. energy: -0.137 local terms energy: -108.458891 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -228.652969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.652969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.652969 (E_RNA) where: Base-Base interactions energy: -127.745 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.412 local terms energy: -100.495635 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -157.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.164412 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.410 local terms energy: -90.612254 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -138.052684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.052684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.052684 (E_RNA) where: Base-Base interactions energy: -55.597 where: short stacking energy: -45.179 Base-Backbone interact. energy: 0.049 local terms energy: -82.503991 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -147.988827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.988827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.988827 (E_RNA) where: Base-Base interactions energy: -61.172 where: short stacking energy: -61.062 Base-Backbone interact. energy: 1.605 local terms energy: -88.421491 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.066582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.066582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.066582 (E_RNA) where: Base-Base interactions energy: -46.588 where: short stacking energy: -44.853 Base-Backbone interact. energy: -0.040 local terms energy: -84.438562 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -218.360311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.360311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.360311 (E_RNA) where: Base-Base interactions energy: -107.037 where: short stacking energy: -95.562 Base-Backbone interact. energy: -0.142 local terms energy: -111.181746 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -262.970408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.970408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.970408 (E_RNA) where: Base-Base interactions energy: -144.123 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.077 local terms energy: -118.770337 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -228.401823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.401823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.401823 (E_RNA) where: Base-Base interactions energy: -107.633 where: short stacking energy: -105.737 Base-Backbone interact. energy: -0.094 local terms energy: -120.674968 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -248.648928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.648928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.648928 (E_RNA) where: Base-Base interactions energy: -138.051 where: short stacking energy: -86.648 Base-Backbone interact. energy: 0.388 local terms energy: -110.985723 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -203.025816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.025816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.025816 (E_RNA) where: Base-Base interactions energy: -100.847 where: short stacking energy: -71.702 Base-Backbone interact. energy: 0.536 local terms energy: -102.715133 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -207.207853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.207853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.207853 (E_RNA) where: Base-Base interactions energy: -96.898 where: short stacking energy: -59.239 Base-Backbone interact. energy: -0.293 local terms energy: -110.016926 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -222.175742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.175742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.175742 (E_RNA) where: Base-Base interactions energy: -122.074 where: short stacking energy: -78.778 Base-Backbone interact. energy: 0.075 local terms energy: -100.176946 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -137.403083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.403083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.403083 (E_RNA) where: Base-Base interactions energy: -56.692 where: short stacking energy: -38.904 Base-Backbone interact. energy: -0.074 local terms energy: -80.637503 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -125.485765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.485765 (E_RNA) where: Base-Base interactions energy: -47.726 where: short stacking energy: -41.614 Base-Backbone interact. energy: -0.228 local terms energy: -77.531320 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -3.674 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: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -123.959523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.959523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.959523 (E_RNA) where: Base-Base interactions energy: -46.490 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.126 local terms energy: -77.342979 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: 3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -283.242235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.242235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.242235 (E_RNA) where: Base-Base interactions energy: -160.846 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.118 local terms energy: -122.278904 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -206.660202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.660202 (E_RNA) where: Base-Base interactions energy: -87.743 where: short stacking energy: -87.743 Base-Backbone interact. energy: -0.104 local terms energy: -118.813263 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -23.142 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -293.386196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386196 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -117.854 Base-Backbone interact. energy: -0.259 local terms energy: -113.997523 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -204.143946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.143946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.143946 (E_RNA) where: Base-Base interactions energy: -103.336 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.398 local terms energy: -100.409623 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -227.608545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.608545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.608545 (E_RNA) where: Base-Base interactions energy: -121.975 where: short stacking energy: -71.361 Base-Backbone interact. energy: 0.005 local terms energy: -105.639399 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -230.174397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.174397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174397 (E_RNA) where: Base-Base interactions energy: -135.339 where: short stacking energy: -76.049 Base-Backbone interact. energy: -1.212 local terms energy: -93.623411 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -172.741854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.741854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.741854 (E_RNA) where: Base-Base interactions energy: -83.822 where: short stacking energy: -53.456 Base-Backbone interact. energy: 0.030 local terms energy: -88.950420 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -153.295695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.295695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.295695 (E_RNA) where: Base-Base interactions energy: -66.778 where: short stacking energy: -54.729 Base-Backbone interact. energy: 1.087 local terms energy: -87.604987 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -139.113182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.113182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.113182 (E_RNA) where: Base-Base interactions energy: -44.779 where: short stacking energy: -43.409 Base-Backbone interact. energy: -0.434 local terms energy: -93.899882 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -147.634470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.634470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.634470 (E_RNA) where: Base-Base interactions energy: -55.095 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.305 local terms energy: -92.234049 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -304.926993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.926993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.926993 (E_RNA) where: Base-Base interactions energy: -179.564 where: short stacking energy: -109.890 Base-Backbone interact. energy: -0.073 local terms energy: -125.290216 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -333.463314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.463314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.463314 (E_RNA) where: Base-Base interactions energy: -210.736 where: short stacking energy: -118.350 Base-Backbone interact. energy: -1.206 local terms energy: -121.521976 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -219.359256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.359256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.359256 (E_RNA) where: Base-Base interactions energy: -108.840 where: short stacking energy: -77.873 Base-Backbone interact. energy: -1.752 local terms energy: -108.767605 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -238.620196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.620196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.620196 (E_RNA) where: Base-Base interactions energy: -144.529 where: short stacking energy: -75.129 Base-Backbone interact. energy: -0.547 local terms energy: -93.544122 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -9.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -215.683103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.683103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.683103 (E_RNA) where: Base-Base interactions energy: -112.342 where: short stacking energy: -85.367 Base-Backbone interact. energy: 0.567 local terms energy: -103.908355 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -232.052388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.052388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.052388 (E_RNA) where: Base-Base interactions energy: -145.532 where: short stacking energy: -58.636 Base-Backbone interact. energy: -1.683 local terms energy: -84.836902 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -157.173575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.173575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.173575 (E_RNA) where: Base-Base interactions energy: -64.299 where: short stacking energy: -50.454 Base-Backbone interact. energy: -0.022 local terms energy: -92.853401 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -166.297241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.297241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.297241 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.098 local terms energy: -90.830688 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -148.171337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.171337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.171337 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.059 local terms energy: -87.294145 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -145.514758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.514758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.514758 (E_RNA) where: Base-Base interactions energy: -62.461 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.401 local terms energy: -82.652687 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -4.750 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: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -371.521140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.521140 (E_RNA) where: Base-Base interactions energy: -236.080 where: short stacking energy: -132.735 Base-Backbone interact. energy: -0.309 local terms energy: -135.131807 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -283.660908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.660908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.660908 (E_RNA) where: Base-Base interactions energy: -163.403 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.082 local terms energy: -120.176059 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -214.804684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.804684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.804684 (E_RNA) where: Base-Base interactions energy: -104.592 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.228 local terms energy: -109.984389 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -12.848 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: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -225.899978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899978 (E_RNA) where: Base-Base interactions energy: -126.932 where: short stacking energy: -66.327 Base-Backbone interact. energy: -0.797 local terms energy: -98.171269 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -15.906 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -276.186860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.186860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.186860 (E_RNA) where: Base-Base interactions energy: -168.718 where: short stacking energy: -80.295 Base-Backbone interact. energy: -0.786 local terms energy: -106.682803 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -195.020597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.020597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.020597 (E_RNA) where: Base-Base interactions energy: -108.141 where: short stacking energy: -71.629 Base-Backbone interact. energy: 1.981 local terms energy: -88.860966 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -180.813768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.813768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.813768 (E_RNA) where: Base-Base interactions energy: -92.499 where: short stacking energy: -58.902 Base-Backbone interact. energy: -0.311 local terms energy: -88.004438 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -152.354715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.354715 (E_RNA) where: Base-Base interactions energy: -65.967 where: short stacking energy: -54.393 Base-Backbone interact. energy: -0.118 local terms energy: -86.269731 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -156.188062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.188062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.188062 (E_RNA) where: Base-Base interactions energy: -84.037 where: short stacking energy: -57.170 Base-Backbone interact. energy: 0.224 local terms energy: -72.375361 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -125.748806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.748806 (E_RNA) where: Base-Base interactions energy: -63.990 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.803 local terms energy: -60.956171 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: 2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -350.212132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.212132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.212132 (E_RNA) where: Base-Base interactions energy: -218.723 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.067 local terms energy: -131.422059 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -36.495 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -296.907774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.907774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.907774 (E_RNA) where: Base-Base interactions energy: -173.505 where: short stacking energy: -106.495 Base-Backbone interact. energy: 0.169 local terms energy: -123.571560 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -235.312366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.312366 (E_RNA) where: Base-Base interactions energy: -118.947 where: short stacking energy: -104.855 Base-Backbone interact. energy: 2.520 local terms energy: -118.885098 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -318.700669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.700669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.700669 (E_RNA) where: Base-Base interactions energy: -200.983 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.205 local terms energy: -117.512459 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -224.580709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.580709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.580709 (E_RNA) where: Base-Base interactions energy: -129.646 where: short stacking energy: -75.857 Base-Backbone interact. energy: -0.452 local terms energy: -94.482645 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -11.574 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: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -200.660718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.660718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.660718 (E_RNA) where: Base-Base interactions energy: -99.212 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.492 local terms energy: -100.956730 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -173.503097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.503097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.503097 (E_RNA) where: Base-Base interactions energy: -85.327 where: short stacking energy: -55.444 Base-Backbone interact. energy: 0.035 local terms energy: -88.211357 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -166.807373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.807373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.807373 (E_RNA) where: Base-Base interactions energy: -80.177 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.486 local terms energy: -86.143705 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -155.213247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.213247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.213247 (E_RNA) where: Base-Base interactions energy: -77.184 where: short stacking energy: -54.969 Base-Backbone interact. energy: 0.569 local terms energy: -78.598830 where: bonds (distance) C4'-P energy: -13.555 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -139.516649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.516649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.516649 (E_RNA) where: Base-Base interactions energy: -51.420 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.758 local terms energy: -87.338709 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -352.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.133114 (E_RNA) where: Base-Base interactions energy: -212.355 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.127 local terms energy: -139.650904 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -323.917926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.917926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.917926 (E_RNA) where: Base-Base interactions energy: -199.466 where: short stacking energy: -100.552 Base-Backbone interact. energy: -0.228 local terms energy: -124.223328 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -345.880596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.880596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.880596 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.031 local terms energy: -131.434799 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -200.605050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.605050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.605050 (E_RNA) where: Base-Base interactions energy: -93.529 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.055 local terms energy: -107.021235 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -229.639835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.639835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.639835 (E_RNA) where: Base-Base interactions energy: -129.079 where: short stacking energy: -68.832 Base-Backbone interact. energy: 1.162 local terms energy: -101.722820 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -166.469014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.469014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.469014 (E_RNA) where: Base-Base interactions energy: -71.045 where: short stacking energy: -42.709 Base-Backbone interact. energy: -0.851 local terms energy: -94.572481 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -185.744342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.744342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.744342 (E_RNA) where: Base-Base interactions energy: -93.914 where: short stacking energy: -56.637 Base-Backbone interact. energy: -0.319 local terms energy: -91.511395 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -176.520945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.520945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.520945 (E_RNA) where: Base-Base interactions energy: -89.748 where: short stacking energy: -57.057 Base-Backbone interact. energy: 1.016 local terms energy: -87.788546 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -138.645334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.645334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.645334 (E_RNA) where: Base-Base interactions energy: -57.811 where: short stacking energy: -48.187 Base-Backbone interact. energy: -1.183 local terms energy: -79.651585 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -138.749496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.749496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.749496 (E_RNA) where: Base-Base interactions energy: -49.504 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.393 local terms energy: -88.852434 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -353.140913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.140913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.140913 (E_RNA) where: Base-Base interactions energy: -216.541 where: short stacking energy: -124.072 Base-Backbone interact. energy: 0.573 local terms energy: -137.172275 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -356.250872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.250872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.250872 (E_RNA) where: Base-Base interactions energy: -220.140 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.015 local terms energy: -136.095828 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -308.585238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.585238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.585238 (E_RNA) where: Base-Base interactions energy: -191.598 where: short stacking energy: -90.283 Base-Backbone interact. energy: -1.407 local terms energy: -115.580943 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -20.314 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: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -215.884316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.884316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.884316 (E_RNA) where: Base-Base interactions energy: -114.581 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.266 local terms energy: -101.038043 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -167.376691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.376691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.376691 (E_RNA) where: Base-Base interactions energy: -61.642 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.299 local terms energy: -105.436596 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -166.170084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.170084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.170084 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -68.085 Base-Backbone interact. energy: -0.688 local terms energy: -94.878372 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -163.843461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.843461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.843461 (E_RNA) where: Base-Base interactions energy: -64.280 where: short stacking energy: -64.280 Base-Backbone interact. energy: -0.380 local terms energy: -99.183556 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -138.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.586994 (E_RNA) where: Base-Base interactions energy: -52.017 where: short stacking energy: -46.564 Base-Backbone interact. energy: 0.264 local terms energy: -86.834522 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -19.001 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -147.691612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.691612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.691612 (E_RNA) where: Base-Base interactions energy: -54.019 where: short stacking energy: -54.420 Base-Backbone interact. energy: 1.188 local terms energy: -94.860431 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -124.757719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.757719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.757719 (E_RNA) where: Base-Base interactions energy: -40.176 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.217 local terms energy: -84.364995 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -375.511872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.511872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.511872 (E_RNA) where: Base-Base interactions energy: -233.301 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.031 local terms energy: -142.179530 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -353.267161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.267161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.267161 (E_RNA) where: Base-Base interactions energy: -218.320 where: short stacking energy: -124.585 Base-Backbone interact. energy: -0.004 local terms energy: -134.943410 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -314.333872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.333872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.333872 (E_RNA) where: Base-Base interactions energy: -199.084 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.383 local terms energy: -114.866849 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -206.041602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.041602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.041602 (E_RNA) where: Base-Base interactions energy: -91.535 where: short stacking energy: -76.821 Base-Backbone interact. energy: -1.804 local terms energy: -112.702800 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -19.762 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: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -160.982939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.982939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.982939 (E_RNA) where: Base-Base interactions energy: -62.266 where: short stacking energy: -60.269 Base-Backbone interact. energy: 1.586 local terms energy: -100.303003 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -172.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.680872 (E_RNA) where: Base-Base interactions energy: -78.888 where: short stacking energy: -62.720 Base-Backbone interact. energy: 4.284 local terms energy: -98.076817 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -149.405067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.405067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.405067 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.246 local terms energy: -102.241477 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -155.743591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.743591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.743591 (E_RNA) where: Base-Base interactions energy: -64.560 where: short stacking energy: -60.406 Base-Backbone interact. energy: 1.108 local terms energy: -92.291911 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -5.571 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -127.423431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.423431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.423431 (E_RNA) where: Base-Base interactions energy: -56.494 where: short stacking energy: -39.470 Base-Backbone interact. energy: 1.312 local terms energy: -72.241203 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -120.146683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.146683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.146683 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -41.899 Base-Backbone interact. energy: -0.424 local terms energy: -77.823453 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -372.327665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.327665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.327665 (E_RNA) where: Base-Base interactions energy: -232.282 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.143 local terms energy: -139.902520 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -345.654234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.654234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.654234 (E_RNA) where: Base-Base interactions energy: -210.963 where: short stacking energy: -121.691 Base-Backbone interact. energy: -0.097 local terms energy: -134.594418 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -306.421884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.421884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.421884 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -106.844 Base-Backbone interact. energy: 1.428 local terms energy: -103.016663 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -240.810313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.810313 (E_RNA) where: Base-Base interactions energy: -135.915 where: short stacking energy: -86.331 Base-Backbone interact. energy: -0.163 local terms energy: -104.731749 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -196.548927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.548927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.548927 (E_RNA) where: Base-Base interactions energy: -99.195 where: short stacking energy: -72.126 Base-Backbone interact. energy: 1.340 local terms energy: -98.693785 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -10.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -192.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.814026 (E_RNA) where: Base-Base interactions energy: -101.747 where: short stacking energy: -79.587 Base-Backbone interact. energy: -0.273 local terms energy: -90.794179 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -201.863769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.863769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.863769 (E_RNA) where: Base-Base interactions energy: -118.764 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.369 local terms energy: -82.730563 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -156.553986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.553986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.553986 (E_RNA) where: Base-Base interactions energy: -70.937 where: short stacking energy: -57.172 Base-Backbone interact. energy: 0.445 local terms energy: -86.062313 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -141.574005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.574005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.574005 (E_RNA) where: Base-Base interactions energy: -65.017 where: short stacking energy: -58.427 Base-Backbone interact. energy: 0.643 local terms energy: -77.200076 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -2.989 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -134.452959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.452959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.452959 (E_RNA) where: Base-Base interactions energy: -52.132 where: short stacking energy: -51.284 Base-Backbone interact. energy: -0.309 local terms energy: -82.012176 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -379.661138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.661138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.661138 (E_RNA) where: Base-Base interactions energy: -234.338 where: short stacking energy: -138.980 Base-Backbone interact. energy: -0.042 local terms energy: -145.281470 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -39.631 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -347.097113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.097113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097113 (E_RNA) where: Base-Base interactions energy: -216.081 where: short stacking energy: -124.517 Base-Backbone interact. energy: -0.075 local terms energy: -130.940961 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -307.558458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.558458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.558458 (E_RNA) where: Base-Base interactions energy: -199.252 where: short stacking energy: -105.610 Base-Backbone interact. energy: -0.166 local terms energy: -108.140532 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -239.491643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.491643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.491643 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -72.291 Base-Backbone interact. energy: -0.675 local terms energy: -103.593213 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -11.969 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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -204.411955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.411955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.411955 (E_RNA) where: Base-Base interactions energy: -119.404 where: short stacking energy: -62.301 Base-Backbone interact. energy: 0.848 local terms energy: -85.856192 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -6.609 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -220.410014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.410014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.410014 (E_RNA) where: Base-Base interactions energy: -123.511 where: short stacking energy: -66.378 Base-Backbone interact. energy: -1.150 local terms energy: -95.749800 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -10.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -176.002887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.002887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.002887 (E_RNA) where: Base-Base interactions energy: -90.904 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.718 local terms energy: -84.380278 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -162.981234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.981234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.981234 (E_RNA) where: Base-Base interactions energy: -83.316 where: short stacking energy: -49.842 Base-Backbone interact. energy: -0.882 local terms energy: -78.783542 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -146.695450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.695450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.695450 (E_RNA) where: Base-Base interactions energy: -68.197 where: short stacking energy: -44.321 Base-Backbone interact. energy: 0.575 local terms energy: -79.073259 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -120.922936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.922936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.922936 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -34.953 Base-Backbone interact. energy: 0.799 local terms energy: -76.584935 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: 1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -374.161043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.161043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.161043 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.132 local terms energy: -130.264100 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -346.941179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.941179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.941179 (E_RNA) where: Base-Base interactions energy: -214.600 where: short stacking energy: -125.197 Base-Backbone interact. energy: -0.657 local terms energy: -131.684329 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -298.950066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.950066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.950066 (E_RNA) where: Base-Base interactions energy: -177.328 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.084 local terms energy: -121.537440 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -212.938321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938321 (E_RNA) where: Base-Base interactions energy: -105.374 where: short stacking energy: -74.025 Base-Backbone interact. energy: -0.392 local terms energy: -107.172057 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -229.303098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.303098 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -70.947 Base-Backbone interact. energy: -0.270 local terms energy: -90.200498 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -266.913701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.913701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.913701 (E_RNA) where: Base-Base interactions energy: -161.807 where: short stacking energy: -86.034 Base-Backbone interact. energy: 0.349 local terms energy: -105.456349 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -222.142818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.142818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.142818 (E_RNA) where: Base-Base interactions energy: -130.485 where: short stacking energy: -68.637 Base-Backbone interact. energy: -0.182 local terms energy: -91.476042 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -161.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.640966 (E_RNA) where: Base-Base interactions energy: -72.012 where: short stacking energy: -53.459 Base-Backbone interact. energy: 1.631 local terms energy: -91.260042 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -132.761859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.761859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.761859 (E_RNA) where: Base-Base interactions energy: -56.152 where: short stacking energy: -45.107 Base-Backbone interact. energy: -0.605 local terms energy: -76.005142 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.683 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: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -133.569678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.569678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.569678 (E_RNA) where: Base-Base interactions energy: -61.528 where: short stacking energy: -53.172 Base-Backbone interact. energy: -0.241 local terms energy: -71.801386 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: 2.571 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -372.855930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.855930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.855930 (E_RNA) where: Base-Base interactions energy: -235.387 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.017 local terms energy: -137.451614 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -42.049 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -365.841085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.841085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.841085 (E_RNA) where: Base-Base interactions energy: -227.005 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.056 local terms energy: -138.780084 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -297.062981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.062981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.062981 (E_RNA) where: Base-Base interactions energy: -179.967 where: short stacking energy: -88.071 Base-Backbone interact. energy: 0.802 local terms energy: -117.897779 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -234.575847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.575847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.575847 (E_RNA) where: Base-Base interactions energy: -117.301 where: short stacking energy: -79.826 Base-Backbone interact. energy: -0.102 local terms energy: -117.173036 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -227.248081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.248081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.248081 (E_RNA) where: Base-Base interactions energy: -122.004 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.355 local terms energy: -104.889161 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -223.967798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.967798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.967798 (E_RNA) where: Base-Base interactions energy: -138.725 where: short stacking energy: -79.663 Base-Backbone interact. energy: 0.747 local terms energy: -85.990388 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -212.417992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.417992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.417992 (E_RNA) where: Base-Base interactions energy: -121.329 where: short stacking energy: -57.408 Base-Backbone interact. energy: -0.158 local terms energy: -90.931489 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -17.755 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -136.004755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.004755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.004755 (E_RNA) where: Base-Base interactions energy: -55.858 where: short stacking energy: -35.487 Base-Backbone interact. energy: -0.326 local terms energy: -79.820561 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -131.841288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.841288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.841288 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -40.680 Base-Backbone interact. energy: 0.868 local terms energy: -70.713480 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -2.417 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -122.782997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.782997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.782997 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -36.322 Base-Backbone interact. energy: -0.320 local terms energy: -84.841406 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -2.958 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: 17 Temperature: 0.900000 Total energy: -370.386159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386159 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.062 local terms energy: -139.157406 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -360.637376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.637376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.637376 (E_RNA) where: Base-Base interactions energy: -225.063 where: short stacking energy: -115.338 Base-Backbone interact. energy: 0.090 local terms energy: -135.663559 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -283.879360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.879360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.879360 (E_RNA) where: Base-Base interactions energy: -172.426 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.248 local terms energy: -111.205426 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -215.674966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.674966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674966 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.441 local terms energy: -98.887655 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -13.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -253.927386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.927386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.927386 (E_RNA) where: Base-Base interactions energy: -150.931 where: short stacking energy: -85.197 Base-Backbone interact. energy: -0.150 local terms energy: -102.846945 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -226.711499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.711499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.711499 (E_RNA) where: Base-Base interactions energy: -115.902 where: short stacking energy: -73.869 Base-Backbone interact. energy: -0.321 local terms energy: -110.488516 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -198.327307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.327307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.327307 (E_RNA) where: Base-Base interactions energy: -120.279 where: short stacking energy: -64.038 Base-Backbone interact. energy: 3.014 local terms energy: -81.062050 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -150.794738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.794738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.794738 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -53.326 Base-Backbone interact. energy: 0.027 local terms energy: -91.844253 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -125.795653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.795653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.795653 (E_RNA) where: Base-Base interactions energy: -52.406 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.405 local terms energy: -72.984708 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -132.557355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.557355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.557355 (E_RNA) where: Base-Base interactions energy: -52.895 where: short stacking energy: -37.466 Base-Backbone interact. energy: 1.678 local terms energy: -81.340658 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -365.861811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.861811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.861811 (E_RNA) where: Base-Base interactions energy: -220.109 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.006 local terms energy: -145.746806 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -351.889573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.889573 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.045 local terms energy: -130.639599 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -297.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.264912 (E_RNA) where: Base-Base interactions energy: -179.232 where: short stacking energy: -99.520 Base-Backbone interact. energy: 0.219 local terms energy: -118.252302 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -209.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.560889 (E_RNA) where: Base-Base interactions energy: -106.448 where: short stacking energy: -61.138 Base-Backbone interact. energy: -0.195 local terms energy: -102.917358 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -236.929259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.929259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.929259 (E_RNA) where: Base-Base interactions energy: -142.947 where: short stacking energy: -79.523 Base-Backbone interact. energy: -0.029 local terms energy: -93.953318 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -185.204511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.204511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.204511 (E_RNA) where: Base-Base interactions energy: -86.391 where: short stacking energy: -55.678 Base-Backbone interact. energy: -0.275 local terms energy: -98.539092 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -149.811986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.811986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.811986 (E_RNA) where: Base-Base interactions energy: -61.024 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.249 local terms energy: -88.539019 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -184.925384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.925384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.925384 (E_RNA) where: Base-Base interactions energy: -89.540 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.491 local terms energy: -94.894103 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -136.871009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.871009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.871009 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -56.070 Base-Backbone interact. energy: -0.405 local terms energy: -79.475436 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -129.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.914019 (E_RNA) where: Base-Base interactions energy: -48.027 where: short stacking energy: -43.604 Base-Backbone interact. energy: 2.702 local terms energy: -84.588601 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -5.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -359.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.012712 (E_RNA) where: Base-Base interactions energy: -221.901 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.049 local terms energy: -137.062314 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -367.609809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.609809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.609809 (E_RNA) where: Base-Base interactions energy: -232.712 where: short stacking energy: -135.814 Base-Backbone interact. energy: -0.028 local terms energy: -134.869836 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -271.661970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.661970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.661970 (E_RNA) where: Base-Base interactions energy: -166.448 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.642 local terms energy: -104.572305 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -292.337679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.337679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.337679 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -97.053 Base-Backbone interact. energy: -0.716 local terms energy: -118.161052 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -206.290135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.290135 (E_RNA) where: Base-Base interactions energy: -116.268 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.139 local terms energy: -89.882917 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -12.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -207.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376594 (E_RNA) where: Base-Base interactions energy: -104.288 where: short stacking energy: -78.237 Base-Backbone interact. energy: -0.367 local terms energy: -102.720712 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -16.549 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -154.472993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.472993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.472993 (E_RNA) where: Base-Base interactions energy: -67.152 where: short stacking energy: -50.775 Base-Backbone interact. energy: -0.639 local terms energy: -86.681455 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -184.240513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.240513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.240513 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -41.077 Base-Backbone interact. energy: -0.232 local terms energy: -79.834729 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: 2.352 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -146.788648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.788648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.788648 (E_RNA) where: Base-Base interactions energy: -51.921 where: short stacking energy: -41.922 Base-Backbone interact. energy: -0.182 local terms energy: -94.685514 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -10.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -141.609507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.609507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.609507 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -46.331 Base-Backbone interact. energy: 0.426 local terms energy: -93.312031 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -3.739 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: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -375.162870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.162870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162870 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -136.833 Base-Backbone interact. energy: -0.428 local terms energy: -138.669895 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -349.510306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.510306 (E_RNA) where: Base-Base interactions energy: -216.277 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.020 local terms energy: -133.212962 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -305.646294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.646294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.646294 (E_RNA) where: Base-Base interactions energy: -191.111 where: short stacking energy: -93.591 Base-Backbone interact. energy: -0.341 local terms energy: -114.194446 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -262.774026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.774026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.774026 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.179 local terms energy: -98.151058 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -209.325568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.325568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.325568 (E_RNA) where: Base-Base interactions energy: -113.600 where: short stacking energy: -77.739 Base-Backbone interact. energy: 0.132 local terms energy: -95.856939 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -230.212411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.212411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.212411 (E_RNA) where: Base-Base interactions energy: -126.682 where: short stacking energy: -73.988 Base-Backbone interact. energy: -0.138 local terms energy: -103.393343 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -224.857810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.857810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.857810 (E_RNA) where: Base-Base interactions energy: -134.666 where: short stacking energy: -60.029 Base-Backbone interact. energy: -0.751 local terms energy: -89.440609 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -139.183994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.183994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.183994 (E_RNA) where: Base-Base interactions energy: -66.824 where: short stacking energy: -45.730 Base-Backbone interact. energy: 0.142 local terms energy: -72.501930 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -8.833 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -135.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.904154 (E_RNA) where: Base-Base interactions energy: -58.355 where: short stacking energy: -54.731 Base-Backbone interact. energy: -0.287 local terms energy: -77.262213 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -125.519511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.519511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.519511 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -52.744 Base-Backbone interact. energy: 1.475 local terms energy: -74.250277 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -369.123097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.123097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.123097 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -126.418 Base-Backbone interact. energy: -0.223 local terms energy: -130.898143 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -311.176724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.176724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.176724 (E_RNA) where: Base-Base interactions energy: -185.415 where: short stacking energy: -99.543 Base-Backbone interact. energy: -0.096 local terms energy: -125.665296 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -26.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -329.912052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.912052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.912052 (E_RNA) where: Base-Base interactions energy: -204.831 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.194 local terms energy: -124.886260 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -251.059065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.059065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.059065 (E_RNA) where: Base-Base interactions energy: -148.488 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.173 local terms energy: -102.398330 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -241.792298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.792298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.792298 (E_RNA) where: Base-Base interactions energy: -133.697 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.030 local terms energy: -108.065854 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -218.662283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.662283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.662283 (E_RNA) where: Base-Base interactions energy: -138.165 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.145 local terms energy: -80.351703 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -195.355281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.355281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.355281 (E_RNA) where: Base-Base interactions energy: -99.923 where: short stacking energy: -64.626 Base-Backbone interact. energy: 1.777 local terms energy: -97.209089 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -143.421329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.421329 (E_RNA) where: Base-Base interactions energy: -57.569 where: short stacking energy: -57.470 Base-Backbone interact. energy: -0.507 local terms energy: -85.346152 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -159.719478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.719478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.719478 (E_RNA) where: Base-Base interactions energy: -85.097 where: short stacking energy: -52.581 Base-Backbone interact. energy: -0.723 local terms energy: -73.899705 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -115.491845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.491845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.491845 (E_RNA) where: Base-Base interactions energy: -34.494 where: short stacking energy: -31.331 Base-Backbone interact. energy: 1.350 local terms energy: -82.347187 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -17.159 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: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -358.425356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.425356 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.162 local terms energy: -131.965425 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -320.186023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.186023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.186023 (E_RNA) where: Base-Base interactions energy: -194.566 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.436 local terms energy: -125.184684 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -334.049524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.049524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.049524 (E_RNA) where: Base-Base interactions energy: -216.892 where: short stacking energy: -118.403 Base-Backbone interact. energy: 1.256 local terms energy: -118.413189 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -257.615676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.615676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.615676 (E_RNA) where: Base-Base interactions energy: -156.058 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.812 local terms energy: -100.745086 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -207.407721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.407721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.407721 (E_RNA) where: Base-Base interactions energy: -111.248 where: short stacking energy: -68.820 Base-Backbone interact. energy: 0.399 local terms energy: -96.559112 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -230.501896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.501896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.501896 (E_RNA) where: Base-Base interactions energy: -131.975 where: short stacking energy: -72.567 Base-Backbone interact. energy: -0.577 local terms energy: -97.949251 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -179.472661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.472661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.472661 (E_RNA) where: Base-Base interactions energy: -91.112 where: short stacking energy: -65.269 Base-Backbone interact. energy: -0.201 local terms energy: -88.160059 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -170.324198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.324198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324198 (E_RNA) where: Base-Base interactions energy: -76.676 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.032 local terms energy: -93.616677 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -156.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.299877 (E_RNA) where: Base-Base interactions energy: -80.563 where: short stacking energy: -54.050 Base-Backbone interact. energy: -0.148 local terms energy: -75.588709 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -133.019107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.019107 (E_RNA) where: Base-Base interactions energy: -50.908 where: short stacking energy: -42.409 Base-Backbone interact. energy: 0.290 local terms energy: -82.401441 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -360.893634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.893634 (E_RNA) where: Base-Base interactions energy: -237.419 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.726 local terms energy: -122.749101 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -362.599209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.599209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599209 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.001 local terms energy: -139.691348 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -288.123645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.123645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.123645 (E_RNA) where: Base-Base interactions energy: -180.058 where: short stacking energy: -89.997 Base-Backbone interact. energy: 0.002 local terms energy: -108.067136 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -20.223 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -231.584404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.584404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.584404 (E_RNA) where: Base-Base interactions energy: -132.554 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.255 local terms energy: -98.775336 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -10.236 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -275.516896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.516896 (E_RNA) where: Base-Base interactions energy: -162.204 where: short stacking energy: -84.599 Base-Backbone interact. energy: -0.222 local terms energy: -113.091077 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -235.357184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.357184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.357184 (E_RNA) where: Base-Base interactions energy: -129.366 where: short stacking energy: -80.228 Base-Backbone interact. energy: -0.479 local terms energy: -105.511668 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -17.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -182.913877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.913877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.913877 (E_RNA) where: Base-Base interactions energy: -92.031 where: short stacking energy: -58.651 Base-Backbone interact. energy: -0.183 local terms energy: -90.699950 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -147.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.928711 (E_RNA) where: Base-Base interactions energy: -59.432 where: short stacking energy: -59.432 Base-Backbone interact. energy: 0.558 local terms energy: -89.054998 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -144.243166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.243166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.243166 (E_RNA) where: Base-Base interactions energy: -58.985 where: short stacking energy: -58.985 Base-Backbone interact. energy: 0.398 local terms energy: -85.656728 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: 0.711 tors. eta vs tors. theta energy: -10.266 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -137.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.400572 (E_RNA) where: Base-Base interactions energy: -46.580 where: short stacking energy: -46.580 Base-Backbone interact. energy: -0.518 local terms energy: -90.302851 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -8.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -358.552916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552916 (E_RNA) where: Base-Base interactions energy: -229.007 where: short stacking energy: -123.246 Base-Backbone interact. energy: -0.097 local terms energy: -129.448794 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -344.567226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.567226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567226 (E_RNA) where: Base-Base interactions energy: -208.837 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.110 local terms energy: -135.619919 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -303.965753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965753 (E_RNA) where: Base-Base interactions energy: -184.907 where: short stacking energy: -100.572 Base-Backbone interact. energy: 0.809 local terms energy: -119.867340 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -246.422657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.422657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.422657 (E_RNA) where: Base-Base interactions energy: -150.216 where: short stacking energy: -97.065 Base-Backbone interact. energy: -0.064 local terms energy: -96.142445 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -252.872588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.872588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.872588 (E_RNA) where: Base-Base interactions energy: -156.669 where: short stacking energy: -73.943 Base-Backbone interact. energy: -0.581 local terms energy: -95.622087 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -211.773024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.773024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.773024 (E_RNA) where: Base-Base interactions energy: -103.565 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.183 local terms energy: -108.024378 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -176.845071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.845071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.845071 (E_RNA) where: Base-Base interactions energy: -101.176 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.684 local terms energy: -74.985001 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -142.281938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.281938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.281938 (E_RNA) where: Base-Base interactions energy: -56.976 where: short stacking energy: -49.300 Base-Backbone interact. energy: -0.461 local terms energy: -84.845381 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -7.398 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -127.425592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.425592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.425592 (E_RNA) where: Base-Base interactions energy: -59.815 where: short stacking energy: -40.701 Base-Backbone interact. energy: -0.551 local terms energy: -67.058981 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -126.525147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.525147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.525147 (E_RNA) where: Base-Base interactions energy: -53.019 where: short stacking energy: -38.874 Base-Backbone interact. energy: 0.364 local terms energy: -73.869958 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -371.443851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.443851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.443851 (E_RNA) where: Base-Base interactions energy: -239.467 where: short stacking energy: -131.318 Base-Backbone interact. energy: 0.069 local terms energy: -132.046013 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -30.017 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -354.487662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.487662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.487662 (E_RNA) where: Base-Base interactions energy: -220.410 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.282 local terms energy: -133.795984 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -313.282297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282297 (E_RNA) where: Base-Base interactions energy: -202.658 where: short stacking energy: -101.704 Base-Backbone interact. energy: -1.408 local terms energy: -109.216478 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -269.006047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.006047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.006047 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.944 local terms energy: -102.456172 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -228.835067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.835067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.835067 (E_RNA) where: Base-Base interactions energy: -134.099 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.130 local terms energy: -94.606167 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -193.747692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.747692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.747692 (E_RNA) where: Base-Base interactions energy: -104.190 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.926 local terms energy: -88.631152 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -11.363 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -185.818008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.818008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.818008 (E_RNA) where: Base-Base interactions energy: -89.539 where: short stacking energy: -59.515 Base-Backbone interact. energy: 0.221 local terms energy: -96.500894 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -163.225355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.225355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.225355 (E_RNA) where: Base-Base interactions energy: -73.996 where: short stacking energy: -54.424 Base-Backbone interact. energy: -0.310 local terms energy: -88.920197 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.327 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: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -135.522840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.522840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.522840 (E_RNA) where: Base-Base interactions energy: -48.927 where: short stacking energy: -38.644 Base-Backbone interact. energy: -0.431 local terms energy: -86.164850 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -133.440352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.440352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.440352 (E_RNA) where: Base-Base interactions energy: -55.887 where: short stacking energy: -43.593 Base-Backbone interact. energy: -0.382 local terms energy: -77.170622 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -366.729830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.729830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.729830 (E_RNA) where: Base-Base interactions energy: -225.498 where: short stacking energy: -133.304 Base-Backbone interact. energy: -0.110 local terms energy: -141.122235 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -36.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -358.622487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.622487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.622487 (E_RNA) where: Base-Base interactions energy: -231.615 where: short stacking energy: -134.512 Base-Backbone interact. energy: 0.717 local terms energy: -127.725026 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -309.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.581856 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.778 local terms energy: -118.909948 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -265.696971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.696971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.696971 (E_RNA) where: Base-Base interactions energy: -162.178 where: short stacking energy: -77.247 Base-Backbone interact. energy: -0.802 local terms energy: -102.716885 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -12.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -239.261161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.261161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.261161 (E_RNA) where: Base-Base interactions energy: -140.003 where: short stacking energy: -76.663 Base-Backbone interact. energy: -1.413 local terms energy: -97.845216 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -212.595663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.595663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.595663 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -58.860 Base-Backbone interact. energy: 0.332 local terms energy: -98.753982 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -156.422517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.422517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.422517 (E_RNA) where: Base-Base interactions energy: -63.273 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.427 local terms energy: -92.722908 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -174.232550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.232550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.232550 (E_RNA) where: Base-Base interactions energy: -79.258 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.162 local terms energy: -94.812805 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -137.805577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.805577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.805577 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -49.729 Base-Backbone interact. energy: 2.117 local terms energy: -77.783960 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -14.649 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -124.281285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281285 (E_RNA) where: Base-Base interactions energy: -58.446 where: short stacking energy: -57.480 Base-Backbone interact. energy: -0.552 local terms energy: -65.282816 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -358.341083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.341083 (E_RNA) where: Base-Base interactions energy: -218.812 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.276 local terms energy: -139.253791 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -362.058892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.058892 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -139.816 Base-Backbone interact. energy: 0.700 local terms energy: -127.618052 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -324.785284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.785284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.785284 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -115.549 Base-Backbone interact. energy: 2.383 local terms energy: -122.538935 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -273.367258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.367258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.367258 (E_RNA) where: Base-Base interactions energy: -164.799 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.269 local terms energy: -108.298799 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -215.359785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.359785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.359785 (E_RNA) where: Base-Base interactions energy: -126.510 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.658 local terms energy: -88.191237 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -188.811861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.811861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.811861 (E_RNA) where: Base-Base interactions energy: -95.822 where: short stacking energy: -70.647 Base-Backbone interact. energy: -0.283 local terms energy: -92.707380 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -164.285851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.285851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.285851 (E_RNA) where: Base-Base interactions energy: -78.589 where: short stacking energy: -75.133 Base-Backbone interact. energy: -0.378 local terms energy: -85.318664 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -139.463163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.463163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.463163 (E_RNA) where: Base-Base interactions energy: -66.780 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.250 local terms energy: -72.432312 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -2.622 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: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -159.075323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.075323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.075323 (E_RNA) where: Base-Base interactions energy: -79.352 where: short stacking energy: -33.595 Base-Backbone interact. energy: -1.597 local terms energy: -78.126254 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -129.786664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.786664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.786664 (E_RNA) where: Base-Base interactions energy: -51.832 where: short stacking energy: -49.253 Base-Backbone interact. energy: 2.410 local terms energy: -80.364497 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -374.981623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.981623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.981623 (E_RNA) where: Base-Base interactions energy: -243.105 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.340 local terms energy: -131.536949 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -34.956 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: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -355.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.394093 (E_RNA) where: Base-Base interactions energy: -219.087 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.006 local terms energy: -136.301064 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -37.107 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: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -320.042670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.042670 (E_RNA) where: Base-Base interactions energy: -195.521 where: short stacking energy: -96.445 Base-Backbone interact. energy: -0.202 local terms energy: -124.319382 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -240.721734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.721734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.721734 (E_RNA) where: Base-Base interactions energy: -134.778 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.553 local terms energy: -105.390732 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -200.924244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.924244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.924244 (E_RNA) where: Base-Base interactions energy: -108.992 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.030 local terms energy: -91.902903 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -13.759 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -213.361006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.361006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.361006 (E_RNA) where: Base-Base interactions energy: -107.445 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.184 local terms energy: -105.731736 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -172.696733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.696733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.696733 (E_RNA) where: Base-Base interactions energy: -73.033 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.593 local terms energy: -99.070754 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -9.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -123.423457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.423457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.423457 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -42.360 Base-Backbone interact. energy: 0.800 local terms energy: -78.295629 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 2.108 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: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -149.281288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.281288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.281288 (E_RNA) where: Base-Base interactions energy: -72.620 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.177 local terms energy: -76.484714 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -132.764469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.764469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.764469 (E_RNA) where: Base-Base interactions energy: -52.299 where: short stacking energy: -38.540 Base-Backbone interact. energy: 1.252 local terms energy: -81.717688 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -375.131753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.131753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131753 (E_RNA) where: Base-Base interactions energy: -235.283 where: short stacking energy: -137.395 Base-Backbone interact. energy: -0.059 local terms energy: -139.789110 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -351.790411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.790411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.790411 (E_RNA) where: Base-Base interactions energy: -223.509 where: short stacking energy: -118.100 Base-Backbone interact. energy: 1.310 local terms energy: -129.590645 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -317.719965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.719965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.719965 (E_RNA) where: Base-Base interactions energy: -200.896 where: short stacking energy: -107.670 Base-Backbone interact. energy: -0.472 local terms energy: -116.352263 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -263.342603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.342603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.342603 (E_RNA) where: Base-Base interactions energy: -162.613 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.332 local terms energy: -100.397732 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -235.338394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.338394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.338394 (E_RNA) where: Base-Base interactions energy: -133.919 where: short stacking energy: -84.866 Base-Backbone interact. energy: 0.970 local terms energy: -102.389352 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -189.184380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.184380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.184380 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.246 local terms energy: -96.404181 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.474 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -153.834623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.834623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.834623 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -52.544 Base-Backbone interact. energy: -0.320 local terms energy: -93.101120 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -9.216 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: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -144.077273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.077273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.077273 (E_RNA) where: Base-Base interactions energy: -58.344 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.298 local terms energy: -85.435277 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -142.227639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.227639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.227639 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.467 local terms energy: -85.145733 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -153.202368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.202368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.202368 (E_RNA) where: Base-Base interactions energy: -77.869 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.364 local terms energy: -74.969456 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -370.424875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424875 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -133.459 Base-Backbone interact. energy: -0.102 local terms energy: -132.416617 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -351.857347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.857347 (E_RNA) where: Base-Base interactions energy: -226.255 where: short stacking energy: -127.524 Base-Backbone interact. energy: -0.412 local terms energy: -125.189427 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -327.040483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.040483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.040483 (E_RNA) where: Base-Base interactions energy: -204.869 where: short stacking energy: -108.494 Base-Backbone interact. energy: 0.688 local terms energy: -122.860403 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -272.138970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.138970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.138970 (E_RNA) where: Base-Base interactions energy: -157.220 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.379 local terms energy: -114.540874 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -243.239666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.239666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.239666 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -76.577 Base-Backbone interact. energy: 0.238 local terms energy: -113.142771 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -192.008118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.008118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.008118 (E_RNA) where: Base-Base interactions energy: -95.249 where: short stacking energy: -69.499 Base-Backbone interact. energy: 1.722 local terms energy: -98.481005 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -178.612047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.612047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.612047 (E_RNA) where: Base-Base interactions energy: -92.493 where: short stacking energy: -61.090 Base-Backbone interact. energy: 1.540 local terms energy: -87.658271 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -136.586196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.586196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.586196 (E_RNA) where: Base-Base interactions energy: -54.063 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.066 local terms energy: -82.456893 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -15.508 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -138.484601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.484601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.484601 (E_RNA) where: Base-Base interactions energy: -53.558 where: short stacking energy: -51.441 Base-Backbone interact. energy: 1.829 local terms energy: -86.755941 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -119.656224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.656224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.656224 (E_RNA) where: Base-Base interactions energy: -39.786 where: short stacking energy: -33.259 Base-Backbone interact. energy: -0.180 local terms energy: -79.690038 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -375.895335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.895335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.895335 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -135.660 Base-Backbone interact. energy: -0.126 local terms energy: -128.519253 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -360.776541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.776541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.776541 (E_RNA) where: Base-Base interactions energy: -229.324 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.200 local terms energy: -131.252648 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -325.289925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.289925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289925 (E_RNA) where: Base-Base interactions energy: -205.250 where: short stacking energy: -105.822 Base-Backbone interact. energy: -1.246 local terms energy: -118.793848 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -279.541263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.541263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.541263 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -89.434 Base-Backbone interact. energy: 0.659 local terms energy: -102.162864 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -17.193 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -238.741337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.741337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.741337 (E_RNA) where: Base-Base interactions energy: -135.334 where: short stacking energy: -79.597 Base-Backbone interact. energy: -0.087 local terms energy: -103.320822 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -182.935634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.935634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.935634 (E_RNA) where: Base-Base interactions energy: -89.692 where: short stacking energy: -56.553 Base-Backbone interact. energy: -0.305 local terms energy: -92.938078 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -190.920169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.920169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.920169 (E_RNA) where: Base-Base interactions energy: -100.972 where: short stacking energy: -74.698 Base-Backbone interact. energy: -0.405 local terms energy: -89.543928 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -14.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -141.075754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.075754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.075754 (E_RNA) where: Base-Base interactions energy: -61.180 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.372 local terms energy: -79.524276 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -138.912759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.912759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.912759 (E_RNA) where: Base-Base interactions energy: -55.058 where: short stacking energy: -30.349 Base-Backbone interact. energy: -0.219 local terms energy: -83.635562 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -131.315840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.315840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.315840 (E_RNA) where: Base-Base interactions energy: -51.530 where: short stacking energy: -51.530 Base-Backbone interact. energy: -0.152 local terms energy: -79.633019 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -7.442 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: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -379.296633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.296633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.296633 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.017 local terms energy: -133.368581 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -367.357437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.357437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.357437 (E_RNA) where: Base-Base interactions energy: -231.621 where: short stacking energy: -132.284 Base-Backbone interact. energy: 0.111 local terms energy: -135.847532 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -37.275 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -310.522258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.522258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.522258 (E_RNA) where: Base-Base interactions energy: -192.152 where: short stacking energy: -103.972 Base-Backbone interact. energy: -0.434 local terms energy: -117.935812 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -275.050383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.050383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.050383 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.059 local terms energy: -114.032319 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -258.275982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.275982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.275982 (E_RNA) where: Base-Base interactions energy: -158.493 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.048 local terms energy: -99.735308 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -234.836964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.836964 (E_RNA) where: Base-Base interactions energy: -139.959 where: short stacking energy: -78.230 Base-Backbone interact. energy: -0.336 local terms energy: -94.542030 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.944 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -158.099442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.099442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.099442 (E_RNA) where: Base-Base interactions energy: -70.617 where: short stacking energy: -70.617 Base-Backbone interact. energy: -1.138 local terms energy: -86.344264 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -13.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -154.141177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.141177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.141177 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -42.247 Base-Backbone interact. energy: 0.068 local terms energy: -86.374528 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -140.319006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.319006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.319006 (E_RNA) where: Base-Base interactions energy: -57.058 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.040 local terms energy: -83.221019 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -10.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -124.509738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.509738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.509738 (E_RNA) where: Base-Base interactions energy: -51.731 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.517 local terms energy: -72.262398 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: 2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -382.960481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.960481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960481 (E_RNA) where: Base-Base interactions energy: -243.099 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.505 local terms energy: -139.356515 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -370.666742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666742 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.095 local terms energy: -126.490291 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -312.936649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.936649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.936649 (E_RNA) where: Base-Base interactions energy: -195.897 where: short stacking energy: -82.427 Base-Backbone interact. energy: -1.134 local terms energy: -115.906005 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -276.918544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.918544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.918544 (E_RNA) where: Base-Base interactions energy: -161.381 where: short stacking energy: -100.418 Base-Backbone interact. energy: 1.303 local terms energy: -116.840337 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -243.120304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.120304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.120304 (E_RNA) where: Base-Base interactions energy: -136.606 where: short stacking energy: -76.592 Base-Backbone interact. energy: 0.001 local terms energy: -106.515073 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -234.212870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.212870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.212870 (E_RNA) where: Base-Base interactions energy: -139.316 where: short stacking energy: -84.778 Base-Backbone interact. energy: 0.428 local terms energy: -95.324184 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -146.178521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.178521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.178521 (E_RNA) where: Base-Base interactions energy: -62.843 where: short stacking energy: -57.226 Base-Backbone interact. energy: 0.859 local terms energy: -84.195179 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -136.744892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.744892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.744892 (E_RNA) where: Base-Base interactions energy: -48.064 where: short stacking energy: -48.064 Base-Backbone interact. energy: 5.302 local terms energy: -93.982925 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -139.816019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.816019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.816019 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -38.847 Base-Backbone interact. energy: -1.042 local terms energy: -83.600439 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -117.233147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.233147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.233147 (E_RNA) where: Base-Base interactions energy: -43.484 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.322 local terms energy: -73.427765 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -375.230546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.230546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.230546 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.378 local terms energy: -129.341557 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -367.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.911844 (E_RNA) where: Base-Base interactions energy: -231.907 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.017 local terms energy: -135.988223 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -329.079861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.079861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.079861 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -108.956 Base-Backbone interact. energy: -0.133 local terms energy: -126.824746 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -275.802889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.802889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.802889 (E_RNA) where: Base-Base interactions energy: -175.174 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.423 local terms energy: -100.205914 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -14.739 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: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -247.237532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.237532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.237532 (E_RNA) where: Base-Base interactions energy: -149.597 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.515 local terms energy: -97.125292 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -13.496 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -238.487485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.487485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.487485 (E_RNA) where: Base-Base interactions energy: -129.005 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.223 local terms energy: -109.259043 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -149.386380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.386380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.386380 (E_RNA) where: Base-Base interactions energy: -58.075 where: short stacking energy: -45.487 Base-Backbone interact. energy: -0.139 local terms energy: -91.171876 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -139.352085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.352085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.352085 (E_RNA) where: Base-Base interactions energy: -47.895 where: short stacking energy: -47.895 Base-Backbone interact. energy: 0.834 local terms energy: -92.290467 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -138.563019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.563019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.563019 (E_RNA) where: Base-Base interactions energy: -50.819 where: short stacking energy: -46.991 Base-Backbone interact. energy: 1.210 local terms energy: -88.953992 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -122.306810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.306810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.306810 (E_RNA) where: Base-Base interactions energy: -43.575 where: short stacking energy: -43.206 Base-Backbone interact. energy: -0.366 local terms energy: -78.365765 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -385.608869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.608869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.608869 (E_RNA) where: Base-Base interactions energy: -242.153 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.016 local terms energy: -143.440443 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -357.453720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.453720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.453720 (E_RNA) where: Base-Base interactions energy: -232.480 where: short stacking energy: -120.890 Base-Backbone interact. energy: 0.259 local terms energy: -125.232711 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -319.963643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.963643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.963643 (E_RNA) where: Base-Base interactions energy: -198.038 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.458 local terms energy: -121.468396 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -261.703051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.703051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.703051 (E_RNA) where: Base-Base interactions energy: -160.168 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.723 local terms energy: -100.812573 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -273.450470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.450470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.450470 (E_RNA) where: Base-Base interactions energy: -180.613 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.065 local terms energy: -92.772247 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -15.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -237.409939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.409939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.409939 (E_RNA) where: Base-Base interactions energy: -138.764 where: short stacking energy: -75.902 Base-Backbone interact. energy: -0.420 local terms energy: -98.226655 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -151.309721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.309721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.309721 (E_RNA) where: Base-Base interactions energy: -74.285 where: short stacking energy: -52.861 Base-Backbone interact. energy: -0.493 local terms energy: -76.531902 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -8.188 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -157.330780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.330780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.330780 (E_RNA) where: Base-Base interactions energy: -73.388 where: short stacking energy: -52.555 Base-Backbone interact. energy: 0.167 local terms energy: -84.110242 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -137.246100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.246100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.246100 (E_RNA) where: Base-Base interactions energy: -45.821 where: short stacking energy: -45.546 Base-Backbone interact. energy: -0.259 local terms energy: -91.166680 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -122.262288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.262288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.262288 (E_RNA) where: Base-Base interactions energy: -53.976 where: short stacking energy: -51.080 Base-Backbone interact. energy: 0.199 local terms energy: -68.485129 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -391.197498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.197498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.197498 (E_RNA) where: Base-Base interactions energy: -244.610 where: short stacking energy: -136.540 Base-Backbone interact. energy: 0.590 local terms energy: -147.176779 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -369.823332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.823332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.823332 (E_RNA) where: Base-Base interactions energy: -234.091 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.727 local terms energy: -135.005454 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -286.561800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.561800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.561800 (E_RNA) where: Base-Base interactions energy: -178.290 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.216 local terms energy: -108.055450 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -311.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.175348 (E_RNA) where: Base-Base interactions energy: -195.528 where: short stacking energy: -105.478 Base-Backbone interact. energy: 0.311 local terms energy: -115.957887 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -27.259 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -254.092291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.092291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.092291 (E_RNA) where: Base-Base interactions energy: -144.276 where: short stacking energy: -82.973 Base-Backbone interact. energy: -0.218 local terms energy: -109.597975 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -239.295836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.295836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.295836 (E_RNA) where: Base-Base interactions energy: -135.730 where: short stacking energy: -76.521 Base-Backbone interact. energy: -0.913 local terms energy: -102.652476 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -12.647 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -144.546379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.546379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.546379 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.145 local terms energy: -79.408703 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -142.769314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.769314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.769314 (E_RNA) where: Base-Base interactions energy: -69.768 where: short stacking energy: -68.132 Base-Backbone interact. energy: 0.396 local terms energy: -73.397200 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -2.295 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -137.275663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.275663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.275663 (E_RNA) where: Base-Base interactions energy: -49.087 where: short stacking energy: -45.332 Base-Backbone interact. energy: 0.643 local terms energy: -88.831739 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -13.527 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -119.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.203240 (E_RNA) where: Base-Base interactions energy: -40.108 where: short stacking energy: -41.394 Base-Backbone interact. energy: -0.423 local terms energy: -78.672749 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -385.503702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.503702 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -130.288 Base-Backbone interact. energy: -1.031 local terms energy: -138.893004 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -380.241440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.241440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.241440 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -125.570 Base-Backbone interact. energy: -0.327 local terms energy: -127.443421 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -293.815150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.815150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.815150 (E_RNA) where: Base-Base interactions energy: -177.158 where: short stacking energy: -87.541 Base-Backbone interact. energy: -0.005 local terms energy: -116.651778 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -312.821125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.821125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.821125 (E_RNA) where: Base-Base interactions energy: -199.946 where: short stacking energy: -99.781 Base-Backbone interact. energy: -0.431 local terms energy: -112.443236 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -273.657274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.657274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.657274 (E_RNA) where: Base-Base interactions energy: -162.109 where: short stacking energy: -96.720 Base-Backbone interact. energy: 0.087 local terms energy: -111.635289 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -209.360761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.360761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.360761 (E_RNA) where: Base-Base interactions energy: -99.554 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.332 local terms energy: -109.474986 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -166.346334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.346334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.346334 (E_RNA) where: Base-Base interactions energy: -77.553 where: short stacking energy: -52.064 Base-Backbone interact. energy: -0.365 local terms energy: -88.428729 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -133.535184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.535184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.535184 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -48.901 Base-Backbone interact. energy: -0.199 local terms energy: -84.435334 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -131.340491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.340491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.340491 (E_RNA) where: Base-Base interactions energy: -63.633 where: short stacking energy: -41.358 Base-Backbone interact. energy: -0.600 local terms energy: -67.107487 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -122.591632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.591632 (E_RNA) where: Base-Base interactions energy: -47.970 where: short stacking energy: -44.320 Base-Backbone interact. energy: 1.517 local terms energy: -76.138805 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -381.980716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.980716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.980716 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -121.511 Base-Backbone interact. energy: 0.689 local terms energy: -133.470203 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -32.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -385.255906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.255906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.255906 (E_RNA) where: Base-Base interactions energy: -248.853 where: short stacking energy: -137.785 Base-Backbone interact. energy: 0.734 local terms energy: -137.137059 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -312.706773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.706773 (E_RNA) where: Base-Base interactions energy: -196.692 where: short stacking energy: -96.773 Base-Backbone interact. energy: -1.504 local terms energy: -114.511360 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -264.367293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.367293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.367293 (E_RNA) where: Base-Base interactions energy: -162.375 where: short stacking energy: -81.533 Base-Backbone interact. energy: -0.412 local terms energy: -101.579889 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -284.713674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.713674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.713674 (E_RNA) where: Base-Base interactions energy: -165.369 where: short stacking energy: -102.226 Base-Backbone interact. energy: -0.709 local terms energy: -118.635147 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -173.993715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.993715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.993715 (E_RNA) where: Base-Base interactions energy: -96.805 where: short stacking energy: -62.534 Base-Backbone interact. energy: 0.969 local terms energy: -78.157372 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -171.558602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.558602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.558602 (E_RNA) where: Base-Base interactions energy: -75.298 where: short stacking energy: -52.513 Base-Backbone interact. energy: 0.936 local terms energy: -97.197324 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -129.359219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.359219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.359219 (E_RNA) where: Base-Base interactions energy: -45.692 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.873 local terms energy: -82.794364 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -140.804606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.804606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.804606 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.503 local terms energy: -89.161767 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -112.178166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.178166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.178166 (E_RNA) where: Base-Base interactions energy: -34.925 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.266 local terms energy: -76.987208 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -383.867169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.867169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.867169 (E_RNA) where: Base-Base interactions energy: -251.111 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.637 local terms energy: -132.119856 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -37.629 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: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -375.897511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897511 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -132.857 Base-Backbone interact. energy: -0.179 local terms energy: -132.686684 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -301.498651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.498651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.498651 (E_RNA) where: Base-Base interactions energy: -193.778 where: short stacking energy: -103.556 Base-Backbone interact. energy: 3.736 local terms energy: -111.456699 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -255.670794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.670794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.670794 (E_RNA) where: Base-Base interactions energy: -153.487 where: short stacking energy: -87.765 Base-Backbone interact. energy: 0.944 local terms energy: -103.127603 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -261.896591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.896591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.896591 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -84.223 Base-Backbone interact. energy: -0.087 local terms energy: -108.016406 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -151.949960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.949960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.949960 (E_RNA) where: Base-Base interactions energy: -53.531 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.041 local terms energy: -98.378260 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -157.125248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.125248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.125248 (E_RNA) where: Base-Base interactions energy: -63.488 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.317 local terms energy: -93.320044 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -146.587174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.587174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.587174 (E_RNA) where: Base-Base interactions energy: -56.736 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.245 local terms energy: -89.605480 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -122.755159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.755159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.755159 (E_RNA) where: Base-Base interactions energy: -41.640 where: short stacking energy: -41.491 Base-Backbone interact. energy: -0.310 local terms energy: -80.805920 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: 4.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -135.585518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.585518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.585518 (E_RNA) where: Base-Base interactions energy: -57.940 where: short stacking energy: -38.687 Base-Backbone interact. energy: -0.084 local terms energy: -77.561755 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -400.095940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.095940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.095940 (E_RNA) where: Base-Base interactions energy: -259.160 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.395 local terms energy: -140.541004 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -369.486905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.486905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.486905 (E_RNA) where: Base-Base interactions energy: -236.650 where: short stacking energy: -125.755 Base-Backbone interact. energy: 0.950 local terms energy: -133.787262 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -294.385399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.385399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.385399 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -95.760 Base-Backbone interact. energy: -1.542 local terms energy: -119.392112 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -25.666 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -285.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.020158 (E_RNA) where: Base-Base interactions energy: -170.395 where: short stacking energy: -84.542 Base-Backbone interact. energy: -0.857 local terms energy: -113.768341 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -244.614751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.614751 (E_RNA) where: Base-Base interactions energy: -145.324 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.209 local terms energy: -99.081041 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -16.377 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -167.910199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.910199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.910199 (E_RNA) where: Base-Base interactions energy: -72.258 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.249 local terms energy: -95.403404 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -16.259 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: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -158.669429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.669429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.669429 (E_RNA) where: Base-Base interactions energy: -62.355 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.487 local terms energy: -95.827188 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -145.611778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.611778 (E_RNA) where: Base-Base interactions energy: -66.968 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.191 local terms energy: -78.452940 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -11.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -119.641504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.641504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.641504 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.185 local terms energy: -76.302535 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: 2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -135.306385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.306385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.306385 (E_RNA) where: Base-Base interactions energy: -58.387 where: short stacking energy: -36.948 Base-Backbone interact. energy: -0.404 local terms energy: -76.515487 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -389.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.668550 (E_RNA) where: Base-Base interactions energy: -255.232 where: short stacking energy: -132.408 Base-Backbone interact. energy: 1.533 local terms energy: -135.969280 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -353.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.035343 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.001 local terms energy: -129.305893 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -290.622348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.622348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.622348 (E_RNA) where: Base-Base interactions energy: -171.688 where: short stacking energy: -103.727 Base-Backbone interact. energy: -0.240 local terms energy: -118.694019 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -252.864506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.864506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.864506 (E_RNA) where: Base-Base interactions energy: -151.492 where: short stacking energy: -71.749 Base-Backbone interact. energy: -0.251 local terms energy: -101.121538 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -268.331225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.331225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331225 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -79.535 Base-Backbone interact. energy: 0.281 local terms energy: -103.597070 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -166.881987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.881987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.881987 (E_RNA) where: Base-Base interactions energy: -80.036 where: short stacking energy: -64.310 Base-Backbone interact. energy: -0.349 local terms energy: -86.497623 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -154.142754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.142754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.142754 (E_RNA) where: Base-Base interactions energy: -81.689 where: short stacking energy: -58.335 Base-Backbone interact. energy: 3.685 local terms energy: -76.138003 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -148.232768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.232768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.232768 (E_RNA) where: Base-Base interactions energy: -59.026 where: short stacking energy: -45.764 Base-Backbone interact. energy: -0.159 local terms energy: -89.048202 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -142.426116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.426116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.426116 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -50.379 Base-Backbone interact. energy: 0.842 local terms energy: -85.411391 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -158.561450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.561450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.561450 (E_RNA) where: Base-Base interactions energy: -76.928 where: short stacking energy: -44.412 Base-Backbone interact. energy: -0.165 local terms energy: -81.468093 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -383.108366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.108366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.108366 (E_RNA) where: Base-Base interactions energy: -246.736 where: short stacking energy: -128.122 Base-Backbone interact. energy: -0.021 local terms energy: -136.350659 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -369.615537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.615537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.615537 (E_RNA) where: Base-Base interactions energy: -238.816 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.757 local terms energy: -130.042018 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -290.159469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.159469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.159469 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -103.793 Base-Backbone interact. energy: -0.132 local terms energy: -111.806963 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -263.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.927385 (E_RNA) where: Base-Base interactions energy: -155.771 where: short stacking energy: -95.553 Base-Backbone interact. energy: -0.415 local terms energy: -107.740847 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -264.902208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.902208 (E_RNA) where: Base-Base interactions energy: -164.718 where: short stacking energy: -105.002 Base-Backbone interact. energy: 1.069 local terms energy: -101.253332 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -172.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.623687 (E_RNA) where: Base-Base interactions energy: -70.243 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.269 local terms energy: -102.111947 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -147.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.862753 (E_RNA) where: Base-Base interactions energy: -59.035 where: short stacking energy: -56.122 Base-Backbone interact. energy: -0.610 local terms energy: -88.217593 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -158.658629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.658629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.658629 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -57.862 Base-Backbone interact. energy: 0.122 local terms energy: -73.223997 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -152.332385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.332385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.332385 (E_RNA) where: Base-Base interactions energy: -68.197 where: short stacking energy: -38.390 Base-Backbone interact. energy: 1.090 local terms energy: -85.225496 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: 7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -119.154521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.154521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.154521 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -34.789 Base-Backbone interact. energy: -1.219 local terms energy: -71.503977 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: 8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -400.245830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.245830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.245830 (E_RNA) where: Base-Base interactions energy: -256.193 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.038 local terms energy: -144.014275 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -375.114452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114452 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -131.945 Base-Backbone interact. energy: -0.204 local terms energy: -135.839842 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -295.035714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.035714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.035714 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.348 local terms energy: -113.893802 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -289.108143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.108143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.108143 (E_RNA) where: Base-Base interactions energy: -173.763 where: short stacking energy: -99.387 Base-Backbone interact. energy: 0.264 local terms energy: -115.608512 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -261.272601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.272601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.272601 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.104 local terms energy: -109.874481 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -153.316385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.316385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.316385 (E_RNA) where: Base-Base interactions energy: -69.617 where: short stacking energy: -62.233 Base-Backbone interact. energy: 3.654 local terms energy: -87.354148 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -153.177709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.177709 (E_RNA) where: Base-Base interactions energy: -73.621 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.056 local terms energy: -79.501223 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -139.918131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.918131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.918131 (E_RNA) where: Base-Base interactions energy: -59.087 where: short stacking energy: -57.775 Base-Backbone interact. energy: 1.006 local terms energy: -81.836434 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -149.512690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.512690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.512690 (E_RNA) where: Base-Base interactions energy: -81.191 where: short stacking energy: -54.849 Base-Backbone interact. energy: -1.284 local terms energy: -67.037474 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -125.965965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.965965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.965965 (E_RNA) where: Base-Base interactions energy: -44.009 where: short stacking energy: -40.411 Base-Backbone interact. energy: 0.716 local terms energy: -82.672883 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -396.278360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.278360 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.067 local terms energy: -138.951229 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -359.531127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.531127 (E_RNA) where: Base-Base interactions energy: -236.199 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.208 local terms energy: -123.124020 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -317.603163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.603163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.603163 (E_RNA) where: Base-Base interactions energy: -197.546 where: short stacking energy: -105.876 Base-Backbone interact. energy: -0.224 local terms energy: -119.832762 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -266.948954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.948954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.948954 (E_RNA) where: Base-Base interactions energy: -157.059 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.274 local terms energy: -109.615807 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -241.328091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.328091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328091 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -82.730 Base-Backbone interact. energy: 0.223 local terms energy: -90.788349 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -176.698115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.698115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.698115 (E_RNA) where: Base-Base interactions energy: -68.508 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.945 local terms energy: -107.245044 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -153.332645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.332645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.332645 (E_RNA) where: Base-Base interactions energy: -58.761 where: short stacking energy: -58.761 Base-Backbone interact. energy: 0.230 local terms energy: -94.801581 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -157.206872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.206872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.206872 (E_RNA) where: Base-Base interactions energy: -73.559 where: short stacking energy: -59.563 Base-Backbone interact. energy: -0.170 local terms energy: -83.477584 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -131.389328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.389328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.389328 (E_RNA) where: Base-Base interactions energy: -42.168 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.162 local terms energy: -89.059231 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -126.013004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.013004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.013004 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -42.378 Base-Backbone interact. energy: -0.091 local terms energy: -82.958350 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -6.603 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: 45 Temperature: 0.900000 Total energy: -390.772898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.772898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.772898 (E_RNA) where: Base-Base interactions energy: -252.007 where: short stacking energy: -140.141 Base-Backbone interact. energy: 0.756 local terms energy: -139.521300 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -357.468346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.468346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.468346 (E_RNA) where: Base-Base interactions energy: -228.551 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.414 local terms energy: -128.502831 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -307.053978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.053978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.053978 (E_RNA) where: Base-Base interactions energy: -190.264 where: short stacking energy: -102.214 Base-Backbone interact. energy: 0.824 local terms energy: -117.613741 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -256.439740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.439740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.439740 (E_RNA) where: Base-Base interactions energy: -155.964 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.991 local terms energy: -99.484605 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -255.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.988383 (E_RNA) where: Base-Base interactions energy: -142.985 where: short stacking energy: -83.068 Base-Backbone interact. energy: 0.134 local terms energy: -113.137566 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -161.461470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.461470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.461470 (E_RNA) where: Base-Base interactions energy: -65.187 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.386 local terms energy: -95.888708 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -225.568249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.568249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.568249 (E_RNA) where: Base-Base interactions energy: -125.133 where: short stacking energy: -73.902 Base-Backbone interact. energy: -0.293 local terms energy: -100.142628 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -140.542746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.542746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.542746 (E_RNA) where: Base-Base interactions energy: -60.085 where: short stacking energy: -59.716 Base-Backbone interact. energy: -0.762 local terms energy: -79.695490 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -5.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -129.840573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.840573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.840573 (E_RNA) where: Base-Base interactions energy: -43.853 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.163 local terms energy: -85.824826 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.736 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -129.928733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.928733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.928733 (E_RNA) where: Base-Base interactions energy: -42.105 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.536 local terms energy: -87.287005 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: 3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -397.971220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.971220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.971220 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.229 local terms energy: -138.292027 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -356.631169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.631169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.631169 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.255 local terms energy: -119.017358 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -316.490396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.490396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.490396 (E_RNA) where: Base-Base interactions energy: -196.973 where: short stacking energy: -116.382 Base-Backbone interact. energy: 1.051 local terms energy: -120.567761 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -252.871434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.871434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.871434 (E_RNA) where: Base-Base interactions energy: -142.103 where: short stacking energy: -81.299 Base-Backbone interact. energy: 1.554 local terms energy: -112.321870 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -258.442551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.442551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.442551 (E_RNA) where: Base-Base interactions energy: -151.144 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.046 local terms energy: -107.252011 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -211.811960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.811960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.811960 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.084 local terms energy: -100.777879 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -210.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839851 (E_RNA) where: Base-Base interactions energy: -107.334 where: short stacking energy: -53.562 Base-Backbone interact. energy: 1.307 local terms energy: -104.813192 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -140.915942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.915942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.915942 (E_RNA) where: Base-Base interactions energy: -50.733 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.257 local terms energy: -89.926060 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -130.776572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.776572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.776572 (E_RNA) where: Base-Base interactions energy: -52.851 where: short stacking energy: -39.606 Base-Backbone interact. energy: -0.223 local terms energy: -77.702468 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -124.600847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.600847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.600847 (E_RNA) where: Base-Base interactions energy: -43.202 where: short stacking energy: -38.833 Base-Backbone interact. energy: 0.143 local terms energy: -81.541977 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: 6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -399.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.643100 (E_RNA) where: Base-Base interactions energy: -264.944 where: short stacking energy: -143.471 Base-Backbone interact. energy: 0.805 local terms energy: -135.504432 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -369.709393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.709393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.709393 (E_RNA) where: Base-Base interactions energy: -232.512 where: short stacking energy: -121.229 Base-Backbone interact. energy: -0.557 local terms energy: -136.640411 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -278.886896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.886896 (E_RNA) where: Base-Base interactions energy: -166.110 where: short stacking energy: -100.269 Base-Backbone interact. energy: 0.111 local terms energy: -112.887997 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -261.675791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.675791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.675791 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -98.381 Base-Backbone interact. energy: 1.785 local terms energy: -104.191794 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -250.563093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.563093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.563093 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.308 local terms energy: -108.350819 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -200.156830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.156830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.156830 (E_RNA) where: Base-Base interactions energy: -104.699 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.128 local terms energy: -95.329608 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -205.227171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.227171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.227171 (E_RNA) where: Base-Base interactions energy: -106.810 where: short stacking energy: -74.956 Base-Backbone interact. energy: 0.462 local terms energy: -98.879157 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -152.020451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.020451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.020451 (E_RNA) where: Base-Base interactions energy: -69.542 where: short stacking energy: -53.247 Base-Backbone interact. energy: 0.680 local terms energy: -83.158982 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -128.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.975948 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -39.320 Base-Backbone interact. energy: 0.618 local terms energy: -84.580960 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -124.692457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.692457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.692457 (E_RNA) where: Base-Base interactions energy: -36.781 where: short stacking energy: -35.947 Base-Backbone interact. energy: -0.222 local terms energy: -87.689098 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: 1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -395.006756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.006756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006756 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -144.027 Base-Backbone interact. energy: 0.167 local terms energy: -135.597219 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -383.552889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.552889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.552889 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -125.920 Base-Backbone interact. energy: -0.127 local terms energy: -135.911101 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -288.747100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.747100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.747100 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -106.741 Base-Backbone interact. energy: -0.667 local terms energy: -113.082070 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -266.563229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.563229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.563229 (E_RNA) where: Base-Base interactions energy: -150.649 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.284 local terms energy: -115.629872 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -252.447322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.447322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.447322 (E_RNA) where: Base-Base interactions energy: -144.367 where: short stacking energy: -87.670 Base-Backbone interact. energy: -1.229 local terms energy: -106.851249 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -19.577 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -190.881339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.881339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.881339 (E_RNA) where: Base-Base interactions energy: -98.568 where: short stacking energy: -65.911 Base-Backbone interact. energy: 0.053 local terms energy: -92.366066 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -191.345677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.345677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.345677 (E_RNA) where: Base-Base interactions energy: -98.927 where: short stacking energy: -59.347 Base-Backbone interact. energy: -0.958 local terms energy: -91.461112 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -146.881598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.881598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.881598 (E_RNA) where: Base-Base interactions energy: -63.391 where: short stacking energy: -53.542 Base-Backbone interact. energy: -0.386 local terms energy: -83.104512 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -129.561406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.561406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.561406 (E_RNA) where: Base-Base interactions energy: -48.487 where: short stacking energy: -42.502 Base-Backbone interact. energy: -0.405 local terms energy: -80.668693 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -121.207800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.207800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.207800 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.914 local terms energy: -83.580333 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: 0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -396.254616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.254616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.254616 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -131.139 Base-Backbone interact. energy: -0.072 local terms energy: -139.657444 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -393.327357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327357 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.273 local terms energy: -138.075870 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -284.894666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.894666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.894666 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -86.517 Base-Backbone interact. energy: -1.688 local terms energy: -128.496882 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -260.764469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.764469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.764469 (E_RNA) where: Base-Base interactions energy: -143.529 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.151 local terms energy: -117.084444 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -21.906 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: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -250.548295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.548295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.548295 (E_RNA) where: Base-Base interactions energy: -149.350 where: short stacking energy: -93.554 Base-Backbone interact. energy: -0.101 local terms energy: -101.097179 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -191.642691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.642691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.642691 (E_RNA) where: Base-Base interactions energy: -94.532 where: short stacking energy: -61.669 Base-Backbone interact. energy: -0.146 local terms energy: -96.964245 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -170.236115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.236115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.236115 (E_RNA) where: Base-Base interactions energy: -80.281 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.717 local terms energy: -89.237948 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -141.119809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.119809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.119809 (E_RNA) where: Base-Base interactions energy: -62.400 where: short stacking energy: -43.890 Base-Backbone interact. energy: -0.199 local terms energy: -78.520565 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -5.161 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: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -127.318109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.318109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.318109 (E_RNA) where: Base-Base interactions energy: -59.742 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.199 local terms energy: -67.377737 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: 2.195 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -127.001524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.001524 (E_RNA) where: Base-Base interactions energy: -58.652 where: short stacking energy: -58.248 Base-Backbone interact. energy: -0.204 local terms energy: -68.144953 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -12.049 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -394.490957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.490957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.490957 (E_RNA) where: Base-Base interactions energy: -255.621 where: short stacking energy: -136.622 Base-Backbone interact. energy: -0.121 local terms energy: -138.748896 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -382.449107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.449107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.449107 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.990 local terms energy: -135.444936 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -280.688600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688600 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -95.671 Base-Backbone interact. energy: 0.123 local terms energy: -125.676335 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -261.239471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.239471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.239471 (E_RNA) where: Base-Base interactions energy: -155.511 where: short stacking energy: -93.144 Base-Backbone interact. energy: 0.065 local terms energy: -105.793076 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -249.129667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.129667 (E_RNA) where: Base-Base interactions energy: -141.373 where: short stacking energy: -76.197 Base-Backbone interact. energy: -0.302 local terms energy: -107.454152 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -201.715341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.715341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.715341 (E_RNA) where: Base-Base interactions energy: -96.367 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.063 local terms energy: -105.285126 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -155.138971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.138971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.138971 (E_RNA) where: Base-Base interactions energy: -68.767 where: short stacking energy: -47.986 Base-Backbone interact. energy: 1.203 local terms energy: -87.574736 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -152.264607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.264607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.264607 (E_RNA) where: Base-Base interactions energy: -66.529 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.479 local terms energy: -85.256447 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -148.451220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.451220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.451220 (E_RNA) where: Base-Base interactions energy: -81.446 where: short stacking energy: -50.859 Base-Backbone interact. energy: 3.711 local terms energy: -70.715936 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -123.436524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.436524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.436524 (E_RNA) where: Base-Base interactions energy: -50.422 where: short stacking energy: -44.481 Base-Backbone interact. energy: -0.398 local terms energy: -72.616746 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -395.685959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.685959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.685959 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.139 local terms energy: -141.934095 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -380.755956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.755956 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.238 local terms energy: -134.536760 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -34.755 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -292.652509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.652509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.652509 (E_RNA) where: Base-Base interactions energy: -175.911 where: short stacking energy: -97.083 Base-Backbone interact. energy: -0.067 local terms energy: -116.674604 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -271.115198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.115198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.115198 (E_RNA) where: Base-Base interactions energy: -154.801 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.143 local terms energy: -116.170580 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -252.956786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.956786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.956786 (E_RNA) where: Base-Base interactions energy: -144.162 where: short stacking energy: -80.017 Base-Backbone interact. energy: 0.266 local terms energy: -109.060187 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -14.142 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: 51 Temperature: 1.150000 Total energy: -229.498634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.498634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.498634 (E_RNA) where: Base-Base interactions energy: -131.488 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.453 local terms energy: -97.557942 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -8.372 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: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -152.548698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.548698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.548698 (E_RNA) where: Base-Base interactions energy: -62.484 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.146 local terms energy: -89.918867 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -175.001056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.001056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.001056 (E_RNA) where: Base-Base interactions energy: -91.644 where: short stacking energy: -61.537 Base-Backbone interact. energy: 1.309 local terms energy: -84.666082 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -123.139804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.139804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.139804 (E_RNA) where: Base-Base interactions energy: -48.610 where: short stacking energy: -43.606 Base-Backbone interact. energy: -0.451 local terms energy: -74.079265 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -165.499185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.499185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.499185 (E_RNA) where: Base-Base interactions energy: -82.558 where: short stacking energy: -59.822 Base-Backbone interact. energy: 0.624 local terms energy: -83.565305 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -4.987 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -389.555954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.555954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555954 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.047 local terms energy: -134.174793 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -388.410865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.410865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.410865 (E_RNA) where: Base-Base interactions energy: -250.191 where: short stacking energy: -132.587 Base-Backbone interact. energy: -0.791 local terms energy: -137.428185 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -36.964 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -278.087926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.087926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.087926 (E_RNA) where: Base-Base interactions energy: -159.348 where: short stacking energy: -98.297 Base-Backbone interact. energy: -0.102 local terms energy: -118.637576 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -23.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -272.333506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.333506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.333506 (E_RNA) where: Base-Base interactions energy: -162.937 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.127 local terms energy: -109.269404 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -265.383811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.383811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.383811 (E_RNA) where: Base-Base interactions energy: -150.556 where: short stacking energy: -87.396 Base-Backbone interact. energy: -0.295 local terms energy: -114.533005 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -226.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.092770 (E_RNA) where: Base-Base interactions energy: -135.940 where: short stacking energy: -63.517 Base-Backbone interact. energy: 0.100 local terms energy: -90.252908 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -152.940998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.940998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.940998 (E_RNA) where: Base-Base interactions energy: -64.543 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.313 local terms energy: -88.085229 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -152.441518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.441518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.441518 (E_RNA) where: Base-Base interactions energy: -66.508 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.428 local terms energy: -85.505677 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -133.121104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.121104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.121104 (E_RNA) where: Base-Base interactions energy: -57.734 where: short stacking energy: -37.147 Base-Backbone interact. energy: 1.852 local terms energy: -77.239245 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -122.644171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.644171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.644171 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.144 local terms energy: -79.850392 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -393.399097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.399097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.399097 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.113 local terms energy: -138.936631 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -37.670 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -388.498029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.498029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.498029 (E_RNA) where: Base-Base interactions energy: -248.978 where: short stacking energy: -133.205 Base-Backbone interact. energy: 0.817 local terms energy: -140.336873 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -294.784642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.784642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.784642 (E_RNA) where: Base-Base interactions energy: -171.051 where: short stacking energy: -105.283 Base-Backbone interact. energy: -0.091 local terms energy: -123.643212 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -27.441 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -268.894011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.894011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.894011 (E_RNA) where: Base-Base interactions energy: -160.954 where: short stacking energy: -81.788 Base-Backbone interact. energy: 3.028 local terms energy: -110.967688 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -234.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.106494 (E_RNA) where: Base-Base interactions energy: -134.321 where: short stacking energy: -64.401 Base-Backbone interact. energy: 1.128 local terms energy: -100.913525 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -214.303824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.303824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.303824 (E_RNA) where: Base-Base interactions energy: -111.969 where: short stacking energy: -67.864 Base-Backbone interact. energy: 1.122 local terms energy: -103.456608 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -147.631889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.631889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.631889 (E_RNA) where: Base-Base interactions energy: -59.226 where: short stacking energy: -52.735 Base-Backbone interact. energy: 0.696 local terms energy: -89.102132 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -136.848512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.848512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.848512 (E_RNA) where: Base-Base interactions energy: -48.442 where: short stacking energy: -46.437 Base-Backbone interact. energy: -0.287 local terms energy: -88.119145 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -149.933955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.933955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.933955 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -36.800 Base-Backbone interact. energy: -0.368 local terms energy: -84.376015 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -130.018695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.018695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.018695 (E_RNA) where: Base-Base interactions energy: -50.854 where: short stacking energy: -50.558 Base-Backbone interact. energy: -0.165 local terms energy: -78.999865 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -392.075052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075052 (E_RNA) where: Base-Base interactions energy: -251.976 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.001 local terms energy: -140.098174 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -390.719599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.719599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.719599 (E_RNA) where: Base-Base interactions energy: -258.209 where: short stacking energy: -132.987 Base-Backbone interact. energy: -0.817 local terms energy: -131.693764 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -301.677723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.677723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.677723 (E_RNA) where: Base-Base interactions energy: -193.761 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.108 local terms energy: -107.809279 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -268.023117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.023117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.023117 (E_RNA) where: Base-Base interactions energy: -162.239 where: short stacking energy: -100.164 Base-Backbone interact. energy: -0.306 local terms energy: -105.477972 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -234.363206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.363206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.363206 (E_RNA) where: Base-Base interactions energy: -142.872 where: short stacking energy: -76.626 Base-Backbone interact. energy: -0.103 local terms energy: -91.387560 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -243.760717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.760717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.760717 (E_RNA) where: Base-Base interactions energy: -132.599 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.266 local terms energy: -110.895163 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -16.378 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -151.513861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.513861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.513861 (E_RNA) where: Base-Base interactions energy: -61.249 where: short stacking energy: -43.801 Base-Backbone interact. energy: 1.063 local terms energy: -91.327396 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -172.149240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.149240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.149240 (E_RNA) where: Base-Base interactions energy: -80.000 where: short stacking energy: -54.016 Base-Backbone interact. energy: 2.831 local terms energy: -94.980430 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -146.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.466639 (E_RNA) where: Base-Base interactions energy: -55.321 where: short stacking energy: -55.321 Base-Backbone interact. energy: 2.417 local terms energy: -93.562633 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -113.760445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.760445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.760445 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -43.619 Base-Backbone interact. energy: 0.163 local terms energy: -66.320050 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -368.895997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.895997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.895997 (E_RNA) where: Base-Base interactions energy: -244.600 where: short stacking energy: -128.438 Base-Backbone interact. energy: 0.587 local terms energy: -124.882468 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -379.844195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.844195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.844195 (E_RNA) where: Base-Base interactions energy: -252.356 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.039 local terms energy: -127.449365 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -293.734971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.734971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.734971 (E_RNA) where: Base-Base interactions energy: -186.958 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.020 local terms energy: -106.756978 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -243.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.276318 (E_RNA) where: Base-Base interactions energy: -144.222 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.880 local terms energy: -98.174770 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -251.089269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.089269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.089269 (E_RNA) where: Base-Base interactions energy: -139.269 where: short stacking energy: -86.509 Base-Backbone interact. energy: -0.059 local terms energy: -111.761930 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -242.941137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.941137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.941137 (E_RNA) where: Base-Base interactions energy: -138.612 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.828 local terms energy: -103.501120 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -193.803374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.803374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.803374 (E_RNA) where: Base-Base interactions energy: -106.665 where: short stacking energy: -69.851 Base-Backbone interact. energy: 2.468 local terms energy: -89.606562 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -137.533920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.533920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.533920 (E_RNA) where: Base-Base interactions energy: -56.326 where: short stacking energy: -52.255 Base-Backbone interact. energy: -0.477 local terms energy: -80.731322 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -176.426878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.426878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.426878 (E_RNA) where: Base-Base interactions energy: -91.471 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.488 local terms energy: -84.467679 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -140.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.995155 (E_RNA) where: Base-Base interactions energy: -55.874 where: short stacking energy: -51.967 Base-Backbone interact. energy: -0.228 local terms energy: -84.893036 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -389.225461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.225461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.225461 (E_RNA) where: Base-Base interactions energy: -249.820 where: short stacking energy: -130.913 Base-Backbone interact. energy: -0.206 local terms energy: -139.199496 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -370.851027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.851027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.851027 (E_RNA) where: Base-Base interactions energy: -239.349 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.008 local terms energy: -131.493593 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -292.793562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.793562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.793562 (E_RNA) where: Base-Base interactions energy: -169.972 where: short stacking energy: -94.717 Base-Backbone interact. energy: -0.028 local terms energy: -122.792911 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -261.410408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.410408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.410408 (E_RNA) where: Base-Base interactions energy: -154.919 where: short stacking energy: -89.761 Base-Backbone interact. energy: 0.135 local terms energy: -106.625973 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -13.828 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: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -244.607631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.607631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.607631 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.217 local terms energy: -88.413781 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -14.812 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: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -249.526024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.526024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.526024 (E_RNA) where: Base-Base interactions energy: -148.119 where: short stacking energy: -70.365 Base-Backbone interact. energy: -0.325 local terms energy: -101.082277 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -152.076657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.076657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.076657 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.320 local terms energy: -84.912829 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -147.716816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.716816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.716816 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.068 local terms energy: -78.811963 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -136.033828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.033828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.033828 (E_RNA) where: Base-Base interactions energy: -55.594 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.431 local terms energy: -80.008721 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -162.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.662082 (E_RNA) where: Base-Base interactions energy: -84.813 where: short stacking energy: -58.645 Base-Backbone interact. energy: -0.413 local terms energy: -77.435753 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -3.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -401.164881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164881 (E_RNA) where: Base-Base interactions energy: -269.369 where: short stacking energy: -143.416 Base-Backbone interact. energy: -0.403 local terms energy: -131.393477 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -374.296997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.296997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.296997 (E_RNA) where: Base-Base interactions energy: -243.656 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.013 local terms energy: -130.628811 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -295.892021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.892021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.892021 (E_RNA) where: Base-Base interactions energy: -187.073 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.022 local terms energy: -108.796517 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -272.034195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.034195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.034195 (E_RNA) where: Base-Base interactions energy: -161.464 where: short stacking energy: -86.863 Base-Backbone interact. energy: -0.361 local terms energy: -110.208613 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -240.442090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.442090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.442090 (E_RNA) where: Base-Base interactions energy: -140.349 where: short stacking energy: -86.659 Base-Backbone interact. energy: 0.490 local terms energy: -100.583826 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -250.287609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.287609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.287609 (E_RNA) where: Base-Base interactions energy: -146.822 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.930 local terms energy: -102.535168 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -169.812329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.812329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.812329 (E_RNA) where: Base-Base interactions energy: -70.152 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.217 local terms energy: -99.443172 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -140.477673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.477673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.477673 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.393 local terms energy: -84.807194 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -141.743835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.743835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.743835 (E_RNA) where: Base-Base interactions energy: -72.351 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.269 local terms energy: -69.124423 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -119.300553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.300553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.300553 (E_RNA) where: Base-Base interactions energy: -46.125 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.593 local terms energy: -72.582647 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: 0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -382.939246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939246 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -135.341 Base-Backbone interact. energy: 1.978 local terms energy: -131.334387 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -37.401 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -396.101181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.101181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.101181 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.417 local terms energy: -139.745249 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -287.144612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.144612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.144612 (E_RNA) where: Base-Base interactions energy: -180.039 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.199 local terms energy: -106.906564 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -252.465619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.465619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.465619 (E_RNA) where: Base-Base interactions energy: -138.177 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.251 local terms energy: -114.037715 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -273.073580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.073580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.073580 (E_RNA) where: Base-Base interactions energy: -160.094 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.506 local terms energy: -112.473179 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -216.873039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.873039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.873039 (E_RNA) where: Base-Base interactions energy: -134.460 where: short stacking energy: -81.854 Base-Backbone interact. energy: -0.403 local terms energy: -82.009986 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -157.181092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.181092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.181092 (E_RNA) where: Base-Base interactions energy: -58.214 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.427 local terms energy: -98.540233 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -146.286141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.286141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.286141 (E_RNA) where: Base-Base interactions energy: -55.577 where: short stacking energy: -52.992 Base-Backbone interact. energy: -0.249 local terms energy: -90.459536 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -126.947783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.947783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.947783 (E_RNA) where: Base-Base interactions energy: -51.115 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.157 local terms energy: -75.675563 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -123.039745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.039745 (E_RNA) where: Base-Base interactions energy: -50.169 where: short stacking energy: -30.444 Base-Backbone interact. energy: -0.287 local terms energy: -72.584191 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -382.104118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104118 (E_RNA) where: Base-Base interactions energy: -241.717 where: short stacking energy: -129.732 Base-Backbone interact. energy: -0.110 local terms energy: -140.277392 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -357.076106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.076106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.076106 (E_RNA) where: Base-Base interactions energy: -230.069 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.200 local terms energy: -126.806919 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -303.418358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418358 (E_RNA) where: Base-Base interactions energy: -194.898 where: short stacking energy: -79.971 Base-Backbone interact. energy: 0.150 local terms energy: -108.670767 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -281.928879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.928879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.928879 (E_RNA) where: Base-Base interactions energy: -160.924 where: short stacking energy: -87.107 Base-Backbone interact. energy: -0.169 local terms energy: -120.835998 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -256.506242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.506242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.506242 (E_RNA) where: Base-Base interactions energy: -147.997 where: short stacking energy: -87.612 Base-Backbone interact. energy: 0.713 local terms energy: -109.222121 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -157.602099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.602099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.602099 (E_RNA) where: Base-Base interactions energy: -67.700 where: short stacking energy: -67.700 Base-Backbone interact. energy: 0.015 local terms energy: -89.917967 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -157.358146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.358146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.358146 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.449 local terms energy: -92.200141 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -176.567486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.567486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.567486 (E_RNA) where: Base-Base interactions energy: -97.985 where: short stacking energy: -67.570 Base-Backbone interact. energy: 0.048 local terms energy: -78.630418 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -127.672839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.672839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.672839 (E_RNA) where: Base-Base interactions energy: -39.718 where: short stacking energy: -38.155 Base-Backbone interact. energy: -0.458 local terms energy: -87.497009 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -123.053277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.053277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.053277 (E_RNA) where: Base-Base interactions energy: -54.470 where: short stacking energy: -54.470 Base-Backbone interact. energy: -0.571 local terms energy: -68.012154 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -0.129 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -392.678237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.678237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.678237 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -134.590 Base-Backbone interact. energy: -0.071 local terms energy: -136.377521 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -365.653065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.653065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.653065 (E_RNA) where: Base-Base interactions energy: -241.882 where: short stacking energy: -131.889 Base-Backbone interact. energy: 0.605 local terms energy: -124.376286 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -32.907 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -276.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.430625 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.801 local terms energy: -97.061171 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -13.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -279.408713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.408713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.408713 (E_RNA) where: Base-Base interactions energy: -164.389 where: short stacking energy: -92.724 Base-Backbone interact. energy: -0.616 local terms energy: -114.403669 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -262.491089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.491089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491089 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -94.657 Base-Backbone interact. energy: 1.139 local terms energy: -112.219127 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -21.169 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -204.518294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.518294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.518294 (E_RNA) where: Base-Base interactions energy: -91.808 where: short stacking energy: -81.073 Base-Backbone interact. energy: -0.099 local terms energy: -112.611744 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -147.205455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.205455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.205455 (E_RNA) where: Base-Base interactions energy: -54.153 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.755 local terms energy: -92.297499 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -4.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -183.486391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.486391 (E_RNA) where: Base-Base interactions energy: -95.607 where: short stacking energy: -38.018 Base-Backbone interact. energy: -0.396 local terms energy: -87.482981 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -132.450614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.450614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.450614 (E_RNA) where: Base-Base interactions energy: -45.632 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.620 local terms energy: -86.199166 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -118.151962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.151962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.151962 (E_RNA) where: Base-Base interactions energy: -38.791 where: short stacking energy: -36.433 Base-Backbone interact. energy: 0.402 local terms energy: -79.762516 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -384.354568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.354568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.354568 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -140.161 Base-Backbone interact. energy: 0.602 local terms energy: -120.063147 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -370.530887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.530887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.530887 (E_RNA) where: Base-Base interactions energy: -245.762 where: short stacking energy: -132.824 Base-Backbone interact. energy: -0.182 local terms energy: -124.587510 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -297.738954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.738954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.738954 (E_RNA) where: Base-Base interactions energy: -177.460 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.304 local terms energy: -119.975281 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -17.114 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: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -265.722352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.722352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.722352 (E_RNA) where: Base-Base interactions energy: -150.614 where: short stacking energy: -80.679 Base-Backbone interact. energy: -0.234 local terms energy: -114.874997 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -263.931597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.931597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.931597 (E_RNA) where: Base-Base interactions energy: -153.375 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.104 local terms energy: -110.452080 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -191.346466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.346466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.346466 (E_RNA) where: Base-Base interactions energy: -91.778 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.144 local terms energy: -99.423696 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -149.137785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.137785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.137785 (E_RNA) where: Base-Base interactions energy: -68.413 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.286 local terms energy: -80.438804 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -1.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -186.175536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.175536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.175536 (E_RNA) where: Base-Base interactions energy: -100.976 where: short stacking energy: -53.637 Base-Backbone interact. energy: -0.973 local terms energy: -84.226844 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -135.780866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.780866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.780866 (E_RNA) where: Base-Base interactions energy: -46.551 where: short stacking energy: -44.603 Base-Backbone interact. energy: 0.276 local terms energy: -89.505149 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -116.921887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.921887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.921887 (E_RNA) where: Base-Base interactions energy: -36.109 where: short stacking energy: -30.212 Base-Backbone interact. energy: -0.370 local terms energy: -80.443227 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: 1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -401.097175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.097175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.097175 (E_RNA) where: Base-Base interactions energy: -262.722 where: short stacking energy: -132.674 Base-Backbone interact. energy: 0.047 local terms energy: -138.422190 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -389.998931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.998931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.998931 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.181 local terms energy: -145.884092 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -282.946899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.946899 (E_RNA) where: Base-Base interactions energy: -170.454 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.230 local terms energy: -112.262531 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -27.994 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: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -291.948194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.948194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.948194 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -84.040 Base-Backbone interact. energy: 0.503 local terms energy: -107.346059 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -261.401589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.401589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.401589 (E_RNA) where: Base-Base interactions energy: -155.498 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.229 local terms energy: -105.674497 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -20.939 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -185.525389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.525389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.525389 (E_RNA) where: Base-Base interactions energy: -92.622 where: short stacking energy: -58.778 Base-Backbone interact. energy: 0.109 local terms energy: -93.013045 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -180.248124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.248124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.248124 (E_RNA) where: Base-Base interactions energy: -89.946 where: short stacking energy: -60.388 Base-Backbone interact. energy: 0.774 local terms energy: -91.076407 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -5.783 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -144.572193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.572193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.572193 (E_RNA) where: Base-Base interactions energy: -55.235 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.263 local terms energy: -89.073849 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -136.572792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.572792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.572792 (E_RNA) where: Base-Base interactions energy: -54.160 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.199 local terms energy: -82.214318 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -124.129761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.129761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.129761 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -32.324 Base-Backbone interact. energy: -0.276 local terms energy: -83.330509 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -0.797 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: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -387.531593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.531593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.531593 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.388 local terms energy: -146.959875 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -382.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.071991 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -137.186 Base-Backbone interact. energy: -0.254 local terms energy: -139.971252 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -291.187938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.187938 (E_RNA) where: Base-Base interactions energy: -173.461 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.165 local terms energy: -117.562003 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -313.392674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.392674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.392674 (E_RNA) where: Base-Base interactions energy: -212.707 where: short stacking energy: -89.100 Base-Backbone interact. energy: -0.199 local terms energy: -100.486233 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -261.450278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.450278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450278 (E_RNA) where: Base-Base interactions energy: -158.941 where: short stacking energy: -94.499 Base-Backbone interact. energy: 0.523 local terms energy: -103.032671 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -204.857796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.857796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.857796 (E_RNA) where: Base-Base interactions energy: -90.928 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.719 local terms energy: -113.210924 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -16.693 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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -198.825941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.825941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.825941 (E_RNA) where: Base-Base interactions energy: -97.068 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.443 local terms energy: -101.315065 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -131.864733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.864733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.864733 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -42.221 Base-Backbone interact. energy: -1.025 local terms energy: -81.602558 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -122.682293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.682293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.682293 (E_RNA) where: Base-Base interactions energy: -45.082 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.367 local terms energy: -77.233429 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -145.236835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.236835 (E_RNA) where: Base-Base interactions energy: -84.674 where: short stacking energy: -44.260 Base-Backbone interact. energy: 0.661 local terms energy: -61.224552 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -377.894782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.894782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.894782 (E_RNA) where: Base-Base interactions energy: -239.830 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.291 local terms energy: -137.773865 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -377.989541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989541 (E_RNA) where: Base-Base interactions energy: -245.540 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.172 local terms energy: -132.277782 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -303.912875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.912875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.912875 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -79.799 Base-Backbone interact. energy: -0.427 local terms energy: -100.819773 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -274.883278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.883278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.883278 (E_RNA) where: Base-Base interactions energy: -148.650 where: short stacking energy: -92.976 Base-Backbone interact. energy: -0.135 local terms energy: -126.097740 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -277.404191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.404191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.404191 (E_RNA) where: Base-Base interactions energy: -165.249 where: short stacking energy: -91.987 Base-Backbone interact. energy: -0.023 local terms energy: -112.132044 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -171.416395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.416395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.416395 (E_RNA) where: Base-Base interactions energy: -75.660 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.204 local terms energy: -95.552591 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -172.453872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.453872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.453872 (E_RNA) where: Base-Base interactions energy: -78.938 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.510 local terms energy: -93.006243 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -169.562285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.562285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.562285 (E_RNA) where: Base-Base interactions energy: -74.827 where: short stacking energy: -46.909 Base-Backbone interact. energy: -0.694 local terms energy: -94.041418 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -119.417586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.417586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.417586 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.550 local terms energy: -65.573179 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: 9.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -148.519648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.519648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.519648 (E_RNA) where: Base-Base interactions energy: -64.673 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.333 local terms energy: -83.513210 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -378.544388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.544388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.544388 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -129.444 Base-Backbone interact. energy: 0.086 local terms energy: -134.229505 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -382.266403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.266403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.266403 (E_RNA) where: Base-Base interactions energy: -252.961 where: short stacking energy: -134.908 Base-Backbone interact. energy: 0.208 local terms energy: -129.513471 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -28.538 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -316.214216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.214216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.214216 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -90.852 Base-Backbone interact. energy: -1.208 local terms energy: -108.361220 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -14.166 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: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -272.002348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.002348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.002348 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -91.768 Base-Backbone interact. energy: -0.045 local terms energy: -121.858068 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -237.414274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.414274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414274 (E_RNA) where: Base-Base interactions energy: -134.048 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.100 local terms energy: -103.266942 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -198.466154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.466154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.466154 (E_RNA) where: Base-Base interactions energy: -91.175 where: short stacking energy: -65.018 Base-Backbone interact. energy: -0.534 local terms energy: -106.757017 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -148.320617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.320617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.320617 (E_RNA) where: Base-Base interactions energy: -64.857 where: short stacking energy: -50.140 Base-Backbone interact. energy: -0.103 local terms energy: -83.360238 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -177.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.852386 (E_RNA) where: Base-Base interactions energy: -77.339 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.218 local terms energy: -100.295290 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -161.550443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.550443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.550443 (E_RNA) where: Base-Base interactions energy: -66.694 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.180 local terms energy: -94.675857 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -12.507 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: 65 Temperature: 1.350000 Total energy: -112.450733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.450733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.450733 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.374 local terms energy: -70.433447 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -387.075079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075079 (E_RNA) where: Base-Base interactions energy: -243.032 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.122 local terms energy: -143.920738 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -374.111403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.111403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.111403 (E_RNA) where: Base-Base interactions energy: -244.351 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.027 local terms energy: -129.732542 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -322.882921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.882921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.882921 (E_RNA) where: Base-Base interactions energy: -211.490 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.546 local terms energy: -110.847053 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -274.685475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.685475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.685475 (E_RNA) where: Base-Base interactions energy: -161.121 where: short stacking energy: -101.610 Base-Backbone interact. energy: -0.079 local terms energy: -113.485178 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -269.814521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.814521 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.190 local terms energy: -121.141148 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -204.697844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697844 (E_RNA) where: Base-Base interactions energy: -118.448 where: short stacking energy: -82.704 Base-Backbone interact. energy: 0.755 local terms energy: -87.004169 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -159.385002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.385002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.385002 (E_RNA) where: Base-Base interactions energy: -66.802 where: short stacking energy: -58.734 Base-Backbone interact. energy: -0.507 local terms energy: -92.076472 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -7.278 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: 66 Temperature: 1.250000 Total energy: -133.883318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.883318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.883318 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -38.458 Base-Backbone interact. energy: 1.226 local terms energy: -95.948499 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -135.663190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.663190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.663190 (E_RNA) where: Base-Base interactions energy: -46.009 where: short stacking energy: -40.579 Base-Backbone interact. energy: 1.601 local terms energy: -91.254457 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -145.612259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.612259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.612259 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.042 local terms energy: -84.249401 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -388.541144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541144 (E_RNA) where: Base-Base interactions energy: -246.072 where: short stacking energy: -140.110 Base-Backbone interact. energy: 0.035 local terms energy: -142.504477 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -371.630608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.630608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.630608 (E_RNA) where: Base-Base interactions energy: -234.616 where: short stacking energy: -122.111 Base-Backbone interact. energy: -0.058 local terms energy: -136.956135 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -30.033 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -317.716595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.716595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.716595 (E_RNA) where: Base-Base interactions energy: -205.243 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.022 local terms energy: -112.451493 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -265.802098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.802098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.802098 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.248 local terms energy: -112.399207 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -256.153286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.153286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.153286 (E_RNA) where: Base-Base interactions energy: -153.555 where: short stacking energy: -84.658 Base-Backbone interact. energy: 1.320 local terms energy: -103.919051 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -168.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.437423 (E_RNA) where: Base-Base interactions energy: -72.376 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.357 local terms energy: -95.704553 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -210.883584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.883584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.883584 (E_RNA) where: Base-Base interactions energy: -116.328 where: short stacking energy: -73.437 Base-Backbone interact. energy: 0.011 local terms energy: -94.566358 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -139.088562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.088562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.088562 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -42.357 Base-Backbone interact. energy: 0.776 local terms energy: -89.743007 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -126.237036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.237036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.237036 (E_RNA) where: Base-Base interactions energy: -52.305 where: short stacking energy: -51.632 Base-Backbone interact. energy: 0.181 local terms energy: -74.112376 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -132.743916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.743916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.743916 (E_RNA) where: Base-Base interactions energy: -70.647 where: short stacking energy: -42.324 Base-Backbone interact. energy: -0.269 local terms energy: -61.827939 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -376.196124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.196124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.196124 (E_RNA) where: Base-Base interactions energy: -233.194 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.183 local terms energy: -142.818885 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -362.169886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.169886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.169886 (E_RNA) where: Base-Base interactions energy: -237.819 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.159 local terms energy: -124.192088 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -315.636721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.636721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.636721 (E_RNA) where: Base-Base interactions energy: -202.095 where: short stacking energy: -97.641 Base-Backbone interact. energy: -0.692 local terms energy: -112.849742 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -281.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.373399 (E_RNA) where: Base-Base interactions energy: -169.170 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.188 local terms energy: -112.015619 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -21.236 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -230.563374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.563374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.563374 (E_RNA) where: Base-Base interactions energy: -134.544 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.074 local terms energy: -95.946025 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -160.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.376910 (E_RNA) where: Base-Base interactions energy: -74.390 where: short stacking energy: -69.844 Base-Backbone interact. energy: -0.585 local terms energy: -85.402626 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -217.141427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.141427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.141427 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -67.680 Base-Backbone interact. energy: -0.129 local terms energy: -94.808694 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -164.619429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.619429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.619429 (E_RNA) where: Base-Base interactions energy: -71.947 where: short stacking energy: -51.650 Base-Backbone interact. energy: 2.626 local terms energy: -95.298716 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -142.577880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.577880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.577880 (E_RNA) where: Base-Base interactions energy: -51.903 where: short stacking energy: -50.294 Base-Backbone interact. energy: -0.309 local terms energy: -90.365377 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -8.198 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -133.066382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.066382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.066382 (E_RNA) where: Base-Base interactions energy: -60.269 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.809 local terms energy: -71.988345 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -379.834795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.834795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.834795 (E_RNA) where: Base-Base interactions energy: -240.927 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.478 local terms energy: -138.430458 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -363.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.708397 (E_RNA) where: Base-Base interactions energy: -245.479 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.305 local terms energy: -117.923584 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -293.259311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.259311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.259311 (E_RNA) where: Base-Base interactions energy: -184.984 where: short stacking energy: -91.035 Base-Backbone interact. energy: 0.161 local terms energy: -108.435902 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -283.203011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.203011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.203011 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.456 local terms energy: -103.980615 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -245.443036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.443036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.443036 (E_RNA) where: Base-Base interactions energy: -133.937 where: short stacking energy: -79.205 Base-Backbone interact. energy: -0.891 local terms energy: -110.614781 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -204.314661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.314661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.314661 (E_RNA) where: Base-Base interactions energy: -108.710 where: short stacking energy: -70.934 Base-Backbone interact. energy: 0.754 local terms energy: -96.358865 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -144.392440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.392440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.392440 (E_RNA) where: Base-Base interactions energy: -50.640 where: short stacking energy: -42.032 Base-Backbone interact. energy: -0.255 local terms energy: -93.496967 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: 0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -154.578105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.578105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.578105 (E_RNA) where: Base-Base interactions energy: -69.724 where: short stacking energy: -56.690 Base-Backbone interact. energy: 6.019 local terms energy: -90.872900 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -142.102861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.102861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.102861 (E_RNA) where: Base-Base interactions energy: -62.481 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.641 local terms energy: -78.981553 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -119.766347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.766347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.766347 (E_RNA) where: Base-Base interactions energy: -53.494 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.785 local terms energy: -65.487011 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -374.559436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.559436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.559436 (E_RNA) where: Base-Base interactions energy: -244.596 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.342 local terms energy: -129.621182 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -359.504943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.504943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504943 (E_RNA) where: Base-Base interactions energy: -233.786 where: short stacking energy: -125.505 Base-Backbone interact. energy: -1.592 local terms energy: -124.126942 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -265.851872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.851872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.851872 (E_RNA) where: Base-Base interactions energy: -165.846 where: short stacking energy: -90.397 Base-Backbone interact. energy: 0.887 local terms energy: -100.893233 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -266.479928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.479928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.479928 (E_RNA) where: Base-Base interactions energy: -146.396 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.128 local terms energy: -119.955463 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -260.593109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.593109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.593109 (E_RNA) where: Base-Base interactions energy: -162.086 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.150 local terms energy: -98.357193 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -198.400261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.400261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.400261 (E_RNA) where: Base-Base interactions energy: -96.301 where: short stacking energy: -60.633 Base-Backbone interact. energy: -0.119 local terms energy: -101.980135 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -171.981954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.981954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.981954 (E_RNA) where: Base-Base interactions energy: -74.344 where: short stacking energy: -57.874 Base-Backbone interact. energy: -1.116 local terms energy: -96.521289 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -12.504 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: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -151.387016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.387016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.387016 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -52.829 Base-Backbone interact. energy: 0.150 local terms energy: -98.708057 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.254 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -135.762320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.762320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.762320 (E_RNA) where: Base-Base interactions energy: -61.076 where: short stacking energy: -57.602 Base-Backbone interact. energy: -0.415 local terms energy: -74.271258 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -118.218005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.218005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.218005 (E_RNA) where: Base-Base interactions energy: -46.461 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.011 local terms energy: -71.745611 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -388.997588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.997588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.997588 (E_RNA) where: Base-Base interactions energy: -258.028 where: short stacking energy: -135.811 Base-Backbone interact. energy: -0.212 local terms energy: -130.757695 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -361.412524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.412524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.412524 (E_RNA) where: Base-Base interactions energy: -229.763 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.298 local terms energy: -131.351571 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -264.491833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.491833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.491833 (E_RNA) where: Base-Base interactions energy: -152.856 where: short stacking energy: -80.951 Base-Backbone interact. energy: -0.386 local terms energy: -111.249539 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -303.422126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.422126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.422126 (E_RNA) where: Base-Base interactions energy: -190.243 where: short stacking energy: -113.318 Base-Backbone interact. energy: 1.213 local terms energy: -114.392258 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -254.700479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.700479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.700479 (E_RNA) where: Base-Base interactions energy: -150.494 where: short stacking energy: -89.424 Base-Backbone interact. energy: -0.614 local terms energy: -103.592290 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -222.940105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.940105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940105 (E_RNA) where: Base-Base interactions energy: -128.781 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.414 local terms energy: -93.745453 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -154.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.458142 (E_RNA) where: Base-Base interactions energy: -71.202 where: short stacking energy: -38.899 Base-Backbone interact. energy: -1.114 local terms energy: -82.142114 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -145.887351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.887351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.887351 (E_RNA) where: Base-Base interactions energy: -51.271 where: short stacking energy: -47.887 Base-Backbone interact. energy: -0.149 local terms energy: -94.467255 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -150.440298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.440298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.440298 (E_RNA) where: Base-Base interactions energy: -79.018 where: short stacking energy: -44.358 Base-Backbone interact. energy: -0.804 local terms energy: -70.617637 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -130.294049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.294049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.294049 (E_RNA) where: Base-Base interactions energy: -54.289 where: short stacking energy: -53.875 Base-Backbone interact. energy: 0.517 local terms energy: -76.522637 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.080 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -387.374187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.374187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.374187 (E_RNA) where: Base-Base interactions energy: -242.225 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.104 local terms energy: -145.045432 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -383.403661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.403661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.403661 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -140.904 Base-Backbone interact. energy: 0.247 local terms energy: -127.324424 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -306.424784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.424784 (E_RNA) where: Base-Base interactions energy: -185.860 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.065 local terms energy: -120.500206 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -253.194996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.194996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.194996 (E_RNA) where: Base-Base interactions energy: -141.165 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.059 local terms energy: -111.970760 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -256.425676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.425676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.425676 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.698 local terms energy: -107.078448 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -218.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.806924 (E_RNA) where: Base-Base interactions energy: -120.675 where: short stacking energy: -69.738 Base-Backbone interact. energy: -0.415 local terms energy: -97.716804 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -157.965621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.965621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.965621 (E_RNA) where: Base-Base interactions energy: -69.800 where: short stacking energy: -57.629 Base-Backbone interact. energy: 0.056 local terms energy: -88.220852 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -12.543 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -158.607092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.607092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.607092 (E_RNA) where: Base-Base interactions energy: -57.982 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.190 local terms energy: -100.435275 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -201.983865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.983865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.983865 (E_RNA) where: Base-Base interactions energy: -107.077 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.168 local terms energy: -94.738729 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -122.510179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.510179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.510179 (E_RNA) where: Base-Base interactions energy: -47.941 where: short stacking energy: -40.422 Base-Backbone interact. energy: 2.876 local terms energy: -77.445500 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -377.962149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962149 (E_RNA) where: Base-Base interactions energy: -240.098 where: short stacking energy: -127.004 Base-Backbone interact. energy: -0.306 local terms energy: -137.557870 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -388.557149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.557149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.557149 (E_RNA) where: Base-Base interactions energy: -258.716 where: short stacking energy: -137.297 Base-Backbone interact. energy: -0.005 local terms energy: -129.836524 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -280.538516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.538516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.538516 (E_RNA) where: Base-Base interactions energy: -171.146 where: short stacking energy: -85.378 Base-Backbone interact. energy: -0.353 local terms energy: -109.040252 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -273.933215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.933215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.933215 (E_RNA) where: Base-Base interactions energy: -168.825 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.615 local terms energy: -104.492970 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -285.965194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.965194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.965194 (E_RNA) where: Base-Base interactions energy: -185.118 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.257 local terms energy: -100.590076 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -213.382615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.382615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.382615 (E_RNA) where: Base-Base interactions energy: -116.841 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.433 local terms energy: -96.108504 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -201.381840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.381840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.381840 (E_RNA) where: Base-Base interactions energy: -107.902 where: short stacking energy: -44.865 Base-Backbone interact. energy: -0.085 local terms energy: -93.395190 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: 0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -146.936398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.936398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.936398 (E_RNA) where: Base-Base interactions energy: -59.676 where: short stacking energy: -47.396 Base-Backbone interact. energy: -0.224 local terms energy: -87.036092 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -173.429672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.429672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.429672 (E_RNA) where: Base-Base interactions energy: -93.175 where: short stacking energy: -58.982 Base-Backbone interact. energy: -0.745 local terms energy: -79.510065 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -145.428071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.428071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.428071 (E_RNA) where: Base-Base interactions energy: -59.103 where: short stacking energy: -42.335 Base-Backbone interact. energy: -0.756 local terms energy: -85.568686 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -384.705723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.705723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.705723 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -129.035 Base-Backbone interact. energy: -0.124 local terms energy: -130.958878 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -367.550522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550522 (E_RNA) where: Base-Base interactions energy: -235.671 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.043 local terms energy: -131.836251 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -273.249086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.249086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.249086 (E_RNA) where: Base-Base interactions energy: -167.157 where: short stacking energy: -96.520 Base-Backbone interact. energy: -0.318 local terms energy: -105.774868 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -300.741655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.741655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.741655 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -92.044 Base-Backbone interact. energy: -0.275 local terms energy: -121.898197 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -284.122690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.122690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122690 (E_RNA) where: Base-Base interactions energy: -186.907 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.301 local terms energy: -96.913968 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -236.273518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.273518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.273518 (E_RNA) where: Base-Base interactions energy: -148.150 where: short stacking energy: -78.656 Base-Backbone interact. energy: -0.350 local terms energy: -87.773451 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -15.549 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -225.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.667699 (E_RNA) where: Base-Base interactions energy: -129.546 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.218 local terms energy: -95.903694 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -142.295368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.295368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.295368 (E_RNA) where: Base-Base interactions energy: -53.910 where: short stacking energy: -45.851 Base-Backbone interact. energy: -0.333 local terms energy: -88.051843 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -152.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.848571 (E_RNA) where: Base-Base interactions energy: -62.267 where: short stacking energy: -45.477 Base-Backbone interact. energy: -0.276 local terms energy: -90.305950 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -120.869882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.869882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.869882 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -25.364 Base-Backbone interact. energy: 1.553 local terms energy: -79.858198 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: 7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -385.563650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563650 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.013 local terms energy: -137.257958 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -395.250348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.250348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.250348 (E_RNA) where: Base-Base interactions energy: -247.608 where: short stacking energy: -142.460 Base-Backbone interact. energy: 0.462 local terms energy: -148.105051 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -287.086967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.086967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.086967 (E_RNA) where: Base-Base interactions energy: -182.523 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.076 local terms energy: -104.487981 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -312.260006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.260006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.260006 (E_RNA) where: Base-Base interactions energy: -194.931 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.202 local terms energy: -117.127430 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -297.656232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.656232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.656232 (E_RNA) where: Base-Base interactions energy: -182.828 where: short stacking energy: -81.844 Base-Backbone interact. energy: -0.780 local terms energy: -114.049088 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -212.596919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.596919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.596919 (E_RNA) where: Base-Base interactions energy: -124.939 where: short stacking energy: -78.843 Base-Backbone interact. energy: 0.335 local terms energy: -87.993282 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -201.751879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.751879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.751879 (E_RNA) where: Base-Base interactions energy: -104.316 where: short stacking energy: -62.994 Base-Backbone interact. energy: -1.260 local terms energy: -96.175027 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -127.336888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.336888 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -28.590 Base-Backbone interact. energy: 0.206 local terms energy: -78.098843 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -126.282790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.282790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.282790 (E_RNA) where: Base-Base interactions energy: -41.772 where: short stacking energy: -39.228 Base-Backbone interact. energy: -0.337 local terms energy: -84.173741 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: 4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -121.646007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.646007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.646007 (E_RNA) where: Base-Base interactions energy: -52.057 where: short stacking energy: -32.825 Base-Backbone interact. energy: 1.541 local terms energy: -71.130165 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -3.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -378.903838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.903838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.903838 (E_RNA) where: Base-Base interactions energy: -246.008 where: short stacking energy: -133.540 Base-Backbone interact. energy: -0.378 local terms energy: -132.517131 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -361.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450767 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.063 local terms energy: -129.781711 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -336.507602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.507602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.507602 (E_RNA) where: Base-Base interactions energy: -214.406 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.142 local terms energy: -121.959580 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -265.408176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.408176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.408176 (E_RNA) where: Base-Base interactions energy: -159.076 where: short stacking energy: -103.702 Base-Backbone interact. energy: 0.886 local terms energy: -107.218275 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -275.532777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.532777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.532777 (E_RNA) where: Base-Base interactions energy: -170.859 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.850 local terms energy: -103.823744 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -236.256014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.256014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.256014 (E_RNA) where: Base-Base interactions energy: -127.254 where: short stacking energy: -65.852 Base-Backbone interact. energy: 2.412 local terms energy: -111.414348 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -194.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528911 (E_RNA) where: Base-Base interactions energy: -107.511 where: short stacking energy: -72.656 Base-Backbone interact. energy: -0.182 local terms energy: -86.835502 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -197.478789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.478789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.478789 (E_RNA) where: Base-Base interactions energy: -118.050 where: short stacking energy: -57.134 Base-Backbone interact. energy: 0.336 local terms energy: -79.765105 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -127.947355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.947355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.947355 (E_RNA) where: Base-Base interactions energy: -48.358 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.298 local terms energy: -79.290804 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: 5.224 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -150.563467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.563467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.563467 (E_RNA) where: Base-Base interactions energy: -73.956 where: short stacking energy: -43.345 Base-Backbone interact. energy: 1.357 local terms energy: -77.965063 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -11.835 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -390.351404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.351404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.351404 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.228 local terms energy: -140.969355 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -42.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -384.913333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.913333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.913333 (E_RNA) where: Base-Base interactions energy: -247.297 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.015 local terms energy: -137.600660 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -34.885 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: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -314.760850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.760850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.760850 (E_RNA) where: Base-Base interactions energy: -198.262 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.885 local terms energy: -115.613057 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -299.650975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.650975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.650975 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -87.545 Base-Backbone interact. energy: -0.521 local terms energy: -106.134801 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -20.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -251.589393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.589393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.589393 (E_RNA) where: Base-Base interactions energy: -136.233 where: short stacking energy: -77.389 Base-Backbone interact. energy: -1.176 local terms energy: -114.181099 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -235.991417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.991417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.991417 (E_RNA) where: Base-Base interactions energy: -139.351 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.340 local terms energy: -96.300781 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -183.569129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.569129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.569129 (E_RNA) where: Base-Base interactions energy: -102.807 where: short stacking energy: -61.279 Base-Backbone interact. energy: 0.102 local terms energy: -80.864348 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -150.985252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.985252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.985252 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -50.806 Base-Backbone interact. energy: 0.436 local terms energy: -93.802917 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -12.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -180.866612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.866612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.866612 (E_RNA) where: Base-Base interactions energy: -107.969 where: short stacking energy: -58.402 Base-Backbone interact. energy: 2.263 local terms energy: -75.159934 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -138.386809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.386809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.386809 (E_RNA) where: Base-Base interactions energy: -63.390 where: short stacking energy: -35.445 Base-Backbone interact. energy: 0.844 local terms energy: -75.841039 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: 5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -383.470379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.470379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.470379 (E_RNA) where: Base-Base interactions energy: -243.986 where: short stacking energy: -131.582 Base-Backbone interact. energy: -0.009 local terms energy: -139.474719 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -374.851301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.851301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.851301 (E_RNA) where: Base-Base interactions energy: -241.859 where: short stacking energy: -134.769 Base-Backbone interact. energy: -0.136 local terms energy: -132.855959 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -306.330857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.330857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.330857 (E_RNA) where: Base-Base interactions energy: -193.187 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.590 local terms energy: -112.554156 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -299.897817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.897817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.897817 (E_RNA) where: Base-Base interactions energy: -190.662 where: short stacking energy: -94.808 Base-Backbone interact. energy: -1.075 local terms energy: -108.161087 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -246.497330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.497330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497330 (E_RNA) where: Base-Base interactions energy: -140.753 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.262 local terms energy: -105.482697 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -222.823541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.823541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.823541 (E_RNA) where: Base-Base interactions energy: -129.787 where: short stacking energy: -78.927 Base-Backbone interact. energy: 0.074 local terms energy: -93.110348 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -146.737446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.737446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.737446 (E_RNA) where: Base-Base interactions energy: -60.523 where: short stacking energy: -55.539 Base-Backbone interact. energy: -0.996 local terms energy: -85.217560 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -130.482225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.482225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.482225 (E_RNA) where: Base-Base interactions energy: -47.445 where: short stacking energy: -36.669 Base-Backbone interact. energy: -1.732 local terms energy: -81.304775 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -143.022060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.022060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022060 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.072 local terms energy: -84.514181 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -11.677 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: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -126.051062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.051062 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.105 local terms energy: -78.611479 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -377.870766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870766 (E_RNA) where: Base-Base interactions energy: -234.615 where: short stacking energy: -120.601 Base-Backbone interact. energy: 0.475 local terms energy: -143.730854 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -359.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.194362 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.553 local terms energy: -127.800535 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -329.227235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227235 (E_RNA) where: Base-Base interactions energy: -207.943 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.196 local terms energy: -121.088663 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -31.107 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -311.507052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.507052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.507052 (E_RNA) where: Base-Base interactions energy: -200.705 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.402 local terms energy: -110.400211 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -247.618052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.618052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.618052 (E_RNA) where: Base-Base interactions energy: -151.307 where: short stacking energy: -80.070 Base-Backbone interact. energy: -0.428 local terms energy: -95.882813 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -217.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.588207 (E_RNA) where: Base-Base interactions energy: -127.792 where: short stacking energy: -74.823 Base-Backbone interact. energy: 0.404 local terms energy: -90.200415 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -156.800160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.800160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.800160 (E_RNA) where: Base-Base interactions energy: -65.231 where: short stacking energy: -62.655 Base-Backbone interact. energy: -0.626 local terms energy: -90.943212 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -150.584868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.584868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.584868 (E_RNA) where: Base-Base interactions energy: -60.541 where: short stacking energy: -55.925 Base-Backbone interact. energy: -1.023 local terms energy: -89.021436 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -9.958 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -140.308825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.308825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.308825 (E_RNA) where: Base-Base interactions energy: -59.973 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.272 local terms energy: -80.063862 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -108.049170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.049170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.049170 (E_RNA) where: Base-Base interactions energy: -26.402 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.372 local terms energy: -81.274790 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -386.306080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.306080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.306080 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -135.264 Base-Backbone interact. energy: -0.171 local terms energy: -142.303608 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -357.886206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.886206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.886206 (E_RNA) where: Base-Base interactions energy: -235.310 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.041 local terms energy: -122.535173 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -295.884362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.884362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.884362 (E_RNA) where: Base-Base interactions energy: -188.039 where: short stacking energy: -84.395 Base-Backbone interact. energy: -0.454 local terms energy: -107.390654 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -293.216454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.216454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.216454 (E_RNA) where: Base-Base interactions energy: -180.111 where: short stacking energy: -93.611 Base-Backbone interact. energy: -0.192 local terms energy: -112.913465 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -249.650150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.650150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650150 (E_RNA) where: Base-Base interactions energy: -145.902 where: short stacking energy: -81.990 Base-Backbone interact. energy: 1.214 local terms energy: -104.961955 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -19.199 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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -198.946473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.946473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.946473 (E_RNA) where: Base-Base interactions energy: -97.023 where: short stacking energy: -76.897 Base-Backbone interact. energy: -0.385 local terms energy: -101.538734 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -153.328163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.328163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.328163 (E_RNA) where: Base-Base interactions energy: -58.384 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.428 local terms energy: -94.516647 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -7.925 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: 80 Temperature: 1.250000 Total energy: -137.102771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.102771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.102771 (E_RNA) where: Base-Base interactions energy: -47.015 where: short stacking energy: -41.137 Base-Backbone interact. energy: 0.065 local terms energy: -90.153003 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -141.910104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.910104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.910104 (E_RNA) where: Base-Base interactions energy: -57.225 where: short stacking energy: -54.016 Base-Backbone interact. energy: -0.100 local terms energy: -84.585192 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -8.695 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: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -127.899796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899796 (E_RNA) where: Base-Base interactions energy: -53.319 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.220 local terms energy: -74.361422 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -386.820888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.820888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.820888 (E_RNA) where: Base-Base interactions energy: -248.304 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.045 local terms energy: -138.472445 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -356.038520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.038520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.038520 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -115.944 Base-Backbone interact. energy: -0.057 local terms energy: -127.756578 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -293.003426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.003426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003426 (E_RNA) where: Base-Base interactions energy: -190.632 where: short stacking energy: -90.585 Base-Backbone interact. energy: -1.654 local terms energy: -100.717252 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -305.361884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.361884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.361884 (E_RNA) where: Base-Base interactions energy: -187.270 where: short stacking energy: -86.318 Base-Backbone interact. energy: -0.057 local terms energy: -118.034911 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -265.452093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.452093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.452093 (E_RNA) where: Base-Base interactions energy: -165.664 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.123 local terms energy: -99.665155 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -168.826094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.826094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.826094 (E_RNA) where: Base-Base interactions energy: -77.120 where: short stacking energy: -59.652 Base-Backbone interact. energy: -1.160 local terms energy: -90.546248 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -136.778874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.778874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.778874 (E_RNA) where: Base-Base interactions energy: -56.805 where: short stacking energy: -51.209 Base-Backbone interact. energy: -0.075 local terms energy: -79.898608 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -154.963095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.963095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.963095 (E_RNA) where: Base-Base interactions energy: -76.624 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.241 local terms energy: -78.097474 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -130.597285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.597285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.597285 (E_RNA) where: Base-Base interactions energy: -52.666 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.432 local terms energy: -77.499120 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -133.542545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.542545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.542545 (E_RNA) where: Base-Base interactions energy: -57.804 where: short stacking energy: -43.973 Base-Backbone interact. energy: -0.279 local terms energy: -75.459177 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -382.186050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.186050 (E_RNA) where: Base-Base interactions energy: -240.716 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.230 local terms energy: -141.239565 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -370.016026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.016026 (E_RNA) where: Base-Base interactions energy: -240.906 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.669 local terms energy: -128.440628 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -295.856788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.856788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.856788 (E_RNA) where: Base-Base interactions energy: -186.340 where: short stacking energy: -92.409 Base-Backbone interact. energy: -0.304 local terms energy: -109.212782 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -321.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.084415 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -114.452 Base-Backbone interact. energy: 1.890 local terms energy: -134.103237 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -250.101617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.101617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.101617 (E_RNA) where: Base-Base interactions energy: -146.978 where: short stacking energy: -94.652 Base-Backbone interact. energy: 0.201 local terms energy: -103.324850 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -148.404028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.404028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.404028 (E_RNA) where: Base-Base interactions energy: -64.382 where: short stacking energy: -59.273 Base-Backbone interact. energy: -1.568 local terms energy: -82.454444 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -189.972738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.972738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.972738 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.284 local terms energy: -96.421172 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -150.892036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.892036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.892036 (E_RNA) where: Base-Base interactions energy: -74.607 where: short stacking energy: -56.689 Base-Backbone interact. energy: 0.072 local terms energy: -76.357328 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -4.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -151.288215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.288215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.288215 (E_RNA) where: Base-Base interactions energy: -73.403 where: short stacking energy: -65.849 Base-Backbone interact. energy: -0.123 local terms energy: -77.761662 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -130.719228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.719228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.719228 (E_RNA) where: Base-Base interactions energy: -70.420 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.995 local terms energy: -59.304406 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -380.425655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.425655 (E_RNA) where: Base-Base interactions energy: -242.769 where: short stacking energy: -140.387 Base-Backbone interact. energy: -0.087 local terms energy: -137.569579 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -385.026524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.026524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.026524 (E_RNA) where: Base-Base interactions energy: -254.491 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.006 local terms energy: -130.529192 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.632 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: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -305.682776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.682776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.682776 (E_RNA) where: Base-Base interactions energy: -188.945 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.327 local terms energy: -116.410318 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -303.603566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.603566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.603566 (E_RNA) where: Base-Base interactions energy: -177.584 where: short stacking energy: -93.292 Base-Backbone interact. energy: -0.424 local terms energy: -125.595842 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -254.828671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.828671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.828671 (E_RNA) where: Base-Base interactions energy: -157.719 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.076 local terms energy: -97.033273 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -211.815472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.815472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.815472 (E_RNA) where: Base-Base interactions energy: -118.952 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.854 local terms energy: -92.009214 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -214.545486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.545486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.545486 (E_RNA) where: Base-Base interactions energy: -115.941 where: short stacking energy: -90.823 Base-Backbone interact. energy: -0.134 local terms energy: -98.469568 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -25.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -151.966964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.966964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.966964 (E_RNA) where: Base-Base interactions energy: -59.461 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.113 local terms energy: -92.393063 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -141.371161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.371161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.371161 (E_RNA) where: Base-Base interactions energy: -62.988 where: short stacking energy: -32.615 Base-Backbone interact. energy: -1.387 local terms energy: -76.996847 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: 1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -118.357463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.357463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.357463 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.715 local terms energy: -66.521031 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -388.013626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.013626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.013626 (E_RNA) where: Base-Base interactions energy: -251.400 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.862 local terms energy: -135.751702 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -363.827400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.827400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.827400 (E_RNA) where: Base-Base interactions energy: -237.583 where: short stacking energy: -120.352 Base-Backbone interact. energy: -0.041 local terms energy: -126.202850 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -312.599215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.599215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.599215 (E_RNA) where: Base-Base interactions energy: -192.603 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.139 local terms energy: -119.857282 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -281.930287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.930287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930287 (E_RNA) where: Base-Base interactions energy: -178.769 where: short stacking energy: -91.729 Base-Backbone interact. energy: -0.220 local terms energy: -102.941922 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -275.871752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.871752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871752 (E_RNA) where: Base-Base interactions energy: -170.616 where: short stacking energy: -86.519 Base-Backbone interact. energy: -0.448 local terms energy: -104.807308 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -221.735836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.735836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.735836 (E_RNA) where: Base-Base interactions energy: -123.033 where: short stacking energy: -68.025 Base-Backbone interact. energy: -0.634 local terms energy: -98.068980 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -194.236017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.236017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.236017 (E_RNA) where: Base-Base interactions energy: -94.154 where: short stacking energy: -67.590 Base-Backbone interact. energy: -0.057 local terms energy: -100.024257 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -143.365245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.365245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.365245 (E_RNA) where: Base-Base interactions energy: -56.827 where: short stacking energy: -48.955 Base-Backbone interact. energy: -0.406 local terms energy: -86.132198 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -146.963418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.963418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.963418 (E_RNA) where: Base-Base interactions energy: -63.667 where: short stacking energy: -59.558 Base-Backbone interact. energy: -0.539 local terms energy: -82.756921 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -122.264213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.264213 (E_RNA) where: Base-Base interactions energy: -46.099 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.720 local terms energy: -75.445203 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -386.921364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.921364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.921364 (E_RNA) where: Base-Base interactions energy: -236.188 where: short stacking energy: -133.136 Base-Backbone interact. energy: 0.585 local terms energy: -151.318151 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -377.511150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.511150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.511150 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.151 local terms energy: -137.584768 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -310.084706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.084706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.084706 (E_RNA) where: Base-Base interactions energy: -190.576 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.097 local terms energy: -119.410889 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -286.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.255757 (E_RNA) where: Base-Base interactions energy: -184.662 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.436 local terms energy: -101.157706 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -271.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.713095 (E_RNA) where: Base-Base interactions energy: -176.312 where: short stacking energy: -88.000 Base-Backbone interact. energy: 0.960 local terms energy: -96.361173 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -214.754620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.754620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754620 (E_RNA) where: Base-Base interactions energy: -113.812 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.220 local terms energy: -100.722650 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -237.273285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.273285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.273285 (E_RNA) where: Base-Base interactions energy: -140.762 where: short stacking energy: -66.533 Base-Backbone interact. energy: -0.005 local terms energy: -96.505805 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -176.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.389278 (E_RNA) where: Base-Base interactions energy: -76.143 where: short stacking energy: -54.588 Base-Backbone interact. energy: -0.895 local terms energy: -99.351163 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -135.007702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.007702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.007702 (E_RNA) where: Base-Base interactions energy: -59.688 where: short stacking energy: -46.821 Base-Backbone interact. energy: -0.004 local terms energy: -75.316375 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -126.053451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.053451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.053451 (E_RNA) where: Base-Base interactions energy: -44.681 where: short stacking energy: -43.171 Base-Backbone interact. energy: -0.535 local terms energy: -80.837317 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -382.196710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.196710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.196710 (E_RNA) where: Base-Base interactions energy: -253.365 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.027 local terms energy: -128.805107 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -367.411364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.411364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.411364 (E_RNA) where: Base-Base interactions energy: -236.955 where: short stacking energy: -137.170 Base-Backbone interact. energy: -0.054 local terms energy: -130.402717 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -329.652240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.652240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.652240 (E_RNA) where: Base-Base interactions energy: -208.327 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.557 local terms energy: -120.768051 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -304.351476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.351476 (E_RNA) where: Base-Base interactions energy: -192.277 where: short stacking energy: -100.133 Base-Backbone interact. energy: -0.142 local terms energy: -111.932340 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -265.220607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.220607 (E_RNA) where: Base-Base interactions energy: -166.146 where: short stacking energy: -80.478 Base-Backbone interact. energy: 0.321 local terms energy: -99.396275 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -211.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.563737 (E_RNA) where: Base-Base interactions energy: -115.078 where: short stacking energy: -75.414 Base-Backbone interact. energy: -0.203 local terms energy: -96.282443 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -16.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -183.553198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.553198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.553198 (E_RNA) where: Base-Base interactions energy: -91.014 where: short stacking energy: -64.975 Base-Backbone interact. energy: 0.232 local terms energy: -92.771724 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -181.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.175920 (E_RNA) where: Base-Base interactions energy: -95.173 where: short stacking energy: -59.123 Base-Backbone interact. energy: -0.302 local terms energy: -85.700565 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.951 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: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -133.875498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.875498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.875498 (E_RNA) where: Base-Base interactions energy: -42.613 where: short stacking energy: -42.613 Base-Backbone interact. energy: -0.153 local terms energy: -91.109065 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -114.985111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.985111 (E_RNA) where: Base-Base interactions energy: -37.635 where: short stacking energy: -35.742 Base-Backbone interact. energy: -0.408 local terms energy: -76.942182 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -386.327150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.327150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327150 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.018 local terms energy: -136.575688 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -371.736253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.736253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.736253 (E_RNA) where: Base-Base interactions energy: -226.324 where: short stacking energy: -126.243 Base-Backbone interact. energy: -0.031 local terms energy: -145.381986 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -326.630146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.630146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.630146 (E_RNA) where: Base-Base interactions energy: -206.425 where: short stacking energy: -121.527 Base-Backbone interact. energy: 0.912 local terms energy: -121.116527 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -309.699284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.699284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.699284 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -100.431 Base-Backbone interact. energy: -0.318 local terms energy: -118.990970 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -247.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.959196 (E_RNA) where: Base-Base interactions energy: -149.000 where: short stacking energy: -90.453 Base-Backbone interact. energy: -0.159 local terms energy: -98.800040 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -214.351751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.351751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.351751 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -78.948 Base-Backbone interact. energy: -0.047 local terms energy: -99.886653 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -19.054 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -200.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.788509 (E_RNA) where: Base-Base interactions energy: -101.051 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.216 local terms energy: -99.522116 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -140.587228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.587228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587228 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -41.658 Base-Backbone interact. energy: 1.130 local terms energy: -85.109405 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -164.079590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.079590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.079590 (E_RNA) where: Base-Base interactions energy: -77.369 where: short stacking energy: -45.773 Base-Backbone interact. energy: 0.535 local terms energy: -87.246140 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -140.088899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.088899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.088899 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -41.205 Base-Backbone interact. energy: 0.997 local terms energy: -78.123301 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -385.850472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.850472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.850472 (E_RNA) where: Base-Base interactions energy: -248.163 where: short stacking energy: -140.243 Base-Backbone interact. energy: -0.019 local terms energy: -137.667852 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -369.553162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.553162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.553162 (E_RNA) where: Base-Base interactions energy: -230.795 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.466 local terms energy: -138.292579 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -318.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357064 (E_RNA) where: Base-Base interactions energy: -202.642 where: short stacking energy: -117.840 Base-Backbone interact. energy: -0.236 local terms energy: -115.478841 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -278.954285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.954285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.954285 (E_RNA) where: Base-Base interactions energy: -166.117 where: short stacking energy: -90.352 Base-Backbone interact. energy: 0.650 local terms energy: -113.486634 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -247.537787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.537787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.537787 (E_RNA) where: Base-Base interactions energy: -141.283 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.199 local terms energy: -106.055245 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -23.874 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: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -259.657786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.657786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.657786 (E_RNA) where: Base-Base interactions energy: -148.305 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.208 local terms energy: -111.145284 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -148.109412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.109412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.109412 (E_RNA) where: Base-Base interactions energy: -61.246 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.095 local terms energy: -86.768042 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -182.195709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.195709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.195709 (E_RNA) where: Base-Base interactions energy: -89.533 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.191 local terms energy: -92.471812 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -10.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -121.434305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.434305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.434305 (E_RNA) where: Base-Base interactions energy: -42.182 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.575 local terms energy: -78.676740 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -128.038129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.038129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.038129 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -40.036 Base-Backbone interact. energy: 2.142 local terms energy: -89.402738 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -4.600 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: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -383.021765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.021765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.021765 (E_RNA) where: Base-Base interactions energy: -249.618 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.313 local terms energy: -133.091495 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -366.257143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.257143 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.594 local terms energy: -136.631215 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -317.758876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.758876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.758876 (E_RNA) where: Base-Base interactions energy: -185.431 where: short stacking energy: -105.121 Base-Backbone interact. energy: 0.265 local terms energy: -132.592521 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -31.969 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -276.232924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.232924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.232924 (E_RNA) where: Base-Base interactions energy: -160.549 where: short stacking energy: -101.315 Base-Backbone interact. energy: -1.193 local terms energy: -114.491109 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -243.541977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.541977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.541977 (E_RNA) where: Base-Base interactions energy: -142.669 where: short stacking energy: -74.677 Base-Backbone interact. energy: 2.049 local terms energy: -102.922131 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -228.383169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.383169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.383169 (E_RNA) where: Base-Base interactions energy: -124.113 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.268 local terms energy: -104.002508 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -196.213598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.213598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.213598 (E_RNA) where: Base-Base interactions energy: -115.959 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.956 local terms energy: -79.299056 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -154.130790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.130790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.130790 (E_RNA) where: Base-Base interactions energy: -53.360 where: short stacking energy: -46.250 Base-Backbone interact. energy: -0.042 local terms energy: -100.728464 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -166.915853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.915853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.915853 (E_RNA) where: Base-Base interactions energy: -92.540 where: short stacking energy: -55.440 Base-Backbone interact. energy: -0.407 local terms energy: -73.968719 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -129.759320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.759320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.759320 (E_RNA) where: Base-Base interactions energy: -45.866 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.227 local terms energy: -83.666900 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -1.100 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -364.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.451346 (E_RNA) where: Base-Base interactions energy: -229.892 where: short stacking energy: -132.363 Base-Backbone interact. energy: -0.289 local terms energy: -134.269654 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -347.735355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.735355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.735355 (E_RNA) where: Base-Base interactions energy: -220.501 where: short stacking energy: -102.094 Base-Backbone interact. energy: 0.757 local terms energy: -127.991421 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -320.633373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.633373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.633373 (E_RNA) where: Base-Base interactions energy: -199.041 where: short stacking energy: -115.022 Base-Backbone interact. energy: -0.239 local terms energy: -121.354095 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -258.209945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.209945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.209945 (E_RNA) where: Base-Base interactions energy: -152.723 where: short stacking energy: -81.962 Base-Backbone interact. energy: -0.610 local terms energy: -104.876417 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -248.262275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.262275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.262275 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.439 local terms energy: -106.122250 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -212.908088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.908088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.908088 (E_RNA) where: Base-Base interactions energy: -113.454 where: short stacking energy: -63.325 Base-Backbone interact. energy: -1.370 local terms energy: -98.083196 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -241.619892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.619892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.619892 (E_RNA) where: Base-Base interactions energy: -130.138 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.925 local terms energy: -110.556660 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -150.926689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.926689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.926689 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -50.058 Base-Backbone interact. energy: -0.555 local terms energy: -81.402714 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -153.453431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.453431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.453431 (E_RNA) where: Base-Base interactions energy: -73.794 where: short stacking energy: -36.352 Base-Backbone interact. energy: 0.321 local terms energy: -79.980690 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -126.974658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974658 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -49.672 Base-Backbone interact. energy: -0.067 local terms energy: -73.295527 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -366.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875834 (E_RNA) where: Base-Base interactions energy: -228.380 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.005 local terms energy: -138.490809 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -355.203702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.203702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.203702 (E_RNA) where: Base-Base interactions energy: -235.121 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.118 local terms energy: -119.964516 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -309.112714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.112714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.112714 (E_RNA) where: Base-Base interactions energy: -191.469 where: short stacking energy: -106.919 Base-Backbone interact. energy: -0.462 local terms energy: -117.182112 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -278.275058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.275058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.275058 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -86.743 Base-Backbone interact. energy: -0.565 local terms energy: -108.531268 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -242.585909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.585909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.585909 (E_RNA) where: Base-Base interactions energy: -145.503 where: short stacking energy: -76.999 Base-Backbone interact. energy: -0.283 local terms energy: -96.799686 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -195.653791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.653791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.653791 (E_RNA) where: Base-Base interactions energy: -105.250 where: short stacking energy: -55.393 Base-Backbone interact. energy: 0.017 local terms energy: -90.420832 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -151.936373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.936373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.936373 (E_RNA) where: Base-Base interactions energy: -51.197 where: short stacking energy: -47.123 Base-Backbone interact. energy: -0.145 local terms energy: -100.594739 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -9.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -136.108216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.108216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.108216 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -42.270 Base-Backbone interact. energy: 0.971 local terms energy: -91.033498 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -141.316336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.316336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.316336 (E_RNA) where: Base-Base interactions energy: -55.216 where: short stacking energy: -55.216 Base-Backbone interact. energy: -0.467 local terms energy: -85.633521 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -127.618107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.618107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.618107 (E_RNA) where: Base-Base interactions energy: -47.927 where: short stacking energy: -43.971 Base-Backbone interact. energy: -0.139 local terms energy: -79.551490 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -11.715 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -368.390213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.390213 (E_RNA) where: Base-Base interactions energy: -235.029 where: short stacking energy: -128.157 Base-Backbone interact. energy: -1.208 local terms energy: -132.153475 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -355.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.792975 (E_RNA) where: Base-Base interactions energy: -230.007 where: short stacking energy: -121.066 Base-Backbone interact. energy: 0.948 local terms energy: -126.734010 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -315.355203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.355203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.355203 (E_RNA) where: Base-Base interactions energy: -187.154 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.039 local terms energy: -128.162538 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -264.786095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.786095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.786095 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.495 local terms energy: -107.198311 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -246.752442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.752442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.752442 (E_RNA) where: Base-Base interactions energy: -137.146 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.467 local terms energy: -109.140022 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -181.469502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.469502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.469502 (E_RNA) where: Base-Base interactions energy: -94.133 where: short stacking energy: -53.872 Base-Backbone interact. energy: 1.501 local terms energy: -88.837984 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -158.741546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.741546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.741546 (E_RNA) where: Base-Base interactions energy: -59.838 where: short stacking energy: -50.193 Base-Backbone interact. energy: 0.025 local terms energy: -98.928690 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -4.633 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -154.386187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.386187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.386187 (E_RNA) where: Base-Base interactions energy: -56.644 where: short stacking energy: -56.644 Base-Backbone interact. energy: 2.422 local terms energy: -100.164192 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -131.339715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.339715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.339715 (E_RNA) where: Base-Base interactions energy: -46.411 where: short stacking energy: -44.213 Base-Backbone interact. energy: 0.289 local terms energy: -85.217628 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -161.972260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.972260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.972260 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -55.384 Base-Backbone interact. energy: -0.252 local terms energy: -76.875801 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -374.878644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.878644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878644 (E_RNA) where: Base-Base interactions energy: -235.237 where: short stacking energy: -130.715 Base-Backbone interact. energy: 0.300 local terms energy: -139.941601 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -342.811565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.811565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.811565 (E_RNA) where: Base-Base interactions energy: -220.112 where: short stacking energy: -117.232 Base-Backbone interact. energy: -0.007 local terms energy: -122.692423 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -309.210464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.210464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.210464 (E_RNA) where: Base-Base interactions energy: -186.965 where: short stacking energy: -104.934 Base-Backbone interact. energy: -0.040 local terms energy: -122.205451 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -27.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -248.761852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.761852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.761852 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -81.610 Base-Backbone interact. energy: 0.775 local terms energy: -98.568880 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -235.748696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.748696 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.485 local terms energy: -105.728452 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -167.506269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.506269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.506269 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -51.753 Base-Backbone interact. energy: -0.253 local terms energy: -98.849774 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -198.902061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.902061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.902061 (E_RNA) where: Base-Base interactions energy: -110.905 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.193 local terms energy: -87.804249 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -154.333435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.333435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.333435 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -55.885 Base-Backbone interact. energy: -0.561 local terms energy: -85.532156 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -170.748778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.748778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.748778 (E_RNA) where: Base-Base interactions energy: -83.662 where: short stacking energy: -48.110 Base-Backbone interact. energy: 1.674 local terms energy: -88.760968 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: 4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -163.194673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.194673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.194673 (E_RNA) where: Base-Base interactions energy: -89.142 where: short stacking energy: -54.391 Base-Backbone interact. energy: -0.291 local terms energy: -73.761462 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -11.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -365.802839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.802839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.802839 (E_RNA) where: Base-Base interactions energy: -228.310 where: short stacking energy: -128.188 Base-Backbone interact. energy: -0.046 local terms energy: -137.447675 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -341.185509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.185509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.185509 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -103.260 Base-Backbone interact. energy: -0.533 local terms energy: -117.330372 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -21.084 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: 94 Temperature: 1.000000 Total energy: -304.188738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.188738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.188738 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.136 local terms energy: -120.191799 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -265.381555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.381555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.381555 (E_RNA) where: Base-Base interactions energy: -149.204 where: short stacking energy: -92.026 Base-Backbone interact. energy: -0.271 local terms energy: -115.906303 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -207.530894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.530894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.530894 (E_RNA) where: Base-Base interactions energy: -102.991 where: short stacking energy: -73.689 Base-Backbone interact. energy: -0.185 local terms energy: -104.355410 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -229.143665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.143665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.143665 (E_RNA) where: Base-Base interactions energy: -139.433 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.148 local terms energy: -89.563171 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -149.057481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.057481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.057481 (E_RNA) where: Base-Base interactions energy: -69.406 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.378 local terms energy: -79.272897 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -179.433278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.433278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.433278 (E_RNA) where: Base-Base interactions energy: -97.243 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.904 local terms energy: -81.285865 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -154.071012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.071012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.071012 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.116 local terms energy: -94.482311 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -12.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -144.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.866287 (E_RNA) where: Base-Base interactions energy: -70.730 where: short stacking energy: -38.173 Base-Backbone interact. energy: -0.412 local terms energy: -73.724237 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -365.266507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.266507 (E_RNA) where: Base-Base interactions energy: -234.356 where: short stacking energy: -129.501 Base-Backbone interact. energy: 1.484 local terms energy: -132.393916 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -372.018105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.018105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018105 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -129.289 Base-Backbone interact. energy: 0.595 local terms energy: -131.771162 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -300.977165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.977165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.977165 (E_RNA) where: Base-Base interactions energy: -181.496 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.233 local terms energy: -119.247568 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -273.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.186270 (E_RNA) where: Base-Base interactions energy: -162.295 where: short stacking energy: -95.493 Base-Backbone interact. energy: 0.373 local terms energy: -111.264281 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -227.556638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.556638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.556638 (E_RNA) where: Base-Base interactions energy: -114.147 where: short stacking energy: -84.232 Base-Backbone interact. energy: -0.196 local terms energy: -113.213315 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -236.516561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.516561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.516561 (E_RNA) where: Base-Base interactions energy: -137.652 where: short stacking energy: -73.399 Base-Backbone interact. energy: -1.197 local terms energy: -97.667882 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -154.103054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.103054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.103054 (E_RNA) where: Base-Base interactions energy: -64.401 where: short stacking energy: -42.758 Base-Backbone interact. energy: -0.208 local terms energy: -89.494442 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -171.027779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.027779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.027779 (E_RNA) where: Base-Base interactions energy: -84.477 where: short stacking energy: -61.815 Base-Backbone interact. energy: -0.137 local terms energy: -86.413523 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -145.936349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.936349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.936349 (E_RNA) where: Base-Base interactions energy: -62.839 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.119 local terms energy: -82.978044 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -137.363343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.363343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.363343 (E_RNA) where: Base-Base interactions energy: -49.356 where: short stacking energy: -40.425 Base-Backbone interact. energy: -0.424 local terms energy: -87.582981 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -3.680 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: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -389.449181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.449181 (E_RNA) where: Base-Base interactions energy: -252.724 where: short stacking energy: -135.447 Base-Backbone interact. energy: 0.304 local terms energy: -137.030004 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -36.806 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -360.681599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681599 (E_RNA) where: Base-Base interactions energy: -231.431 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.234 local terms energy: -129.016904 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -294.084501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.084501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.084501 (E_RNA) where: Base-Base interactions energy: -182.146 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.257 local terms energy: -111.681588 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -244.177979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.177979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.177979 (E_RNA) where: Base-Base interactions energy: -136.314 where: short stacking energy: -79.600 Base-Backbone interact. energy: -1.273 local terms energy: -106.590583 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -245.869279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.869279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.869279 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.198 local terms energy: -102.453877 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -22.629 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -206.539421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.539421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.539421 (E_RNA) where: Base-Base interactions energy: -113.785 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.178 local terms energy: -92.576822 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -183.464381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.464381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.464381 (E_RNA) where: Base-Base interactions energy: -89.994 where: short stacking energy: -65.438 Base-Backbone interact. energy: -0.468 local terms energy: -93.002622 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -169.649863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.649863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.649863 (E_RNA) where: Base-Base interactions energy: -88.967 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.385 local terms energy: -80.298628 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -153.780707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.780707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.780707 (E_RNA) where: Base-Base interactions energy: -80.913 where: short stacking energy: -33.839 Base-Backbone interact. energy: -0.533 local terms energy: -72.335402 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -125.134380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.134380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.134380 (E_RNA) where: Base-Base interactions energy: -50.125 where: short stacking energy: -45.453 Base-Backbone interact. energy: -0.620 local terms energy: -74.389188 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -381.401183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.401183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.401183 (E_RNA) where: Base-Base interactions energy: -237.266 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.029 local terms energy: -144.106385 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -365.196928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.196928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.196928 (E_RNA) where: Base-Base interactions energy: -234.507 where: short stacking energy: -131.584 Base-Backbone interact. energy: -0.078 local terms energy: -130.611659 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -307.303232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.303232 (E_RNA) where: Base-Base interactions energy: -185.195 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.061 local terms energy: -122.047271 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -270.355874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.355874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.355874 (E_RNA) where: Base-Base interactions energy: -155.288 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.716 local terms energy: -114.352137 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -254.091320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.091320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.091320 (E_RNA) where: Base-Base interactions energy: -144.141 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.615 local terms energy: -109.335692 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -175.661799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.661799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.661799 (E_RNA) where: Base-Base interactions energy: -86.972 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.013 local terms energy: -88.677361 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -180.598328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.598328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.598328 (E_RNA) where: Base-Base interactions energy: -97.016 where: short stacking energy: -54.380 Base-Backbone interact. energy: -0.599 local terms energy: -82.983618 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -8.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -145.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.612093 (E_RNA) where: Base-Base interactions energy: -60.964 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.171 local terms energy: -84.477061 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -6.598 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -142.466972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.466972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.466972 (E_RNA) where: Base-Base interactions energy: -51.454 where: short stacking energy: -41.885 Base-Backbone interact. energy: -0.376 local terms energy: -90.637352 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -122.682268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.682268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.682268 (E_RNA) where: Base-Base interactions energy: -40.580 where: short stacking energy: -33.382 Base-Backbone interact. energy: 1.556 local terms energy: -83.658556 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -393.203941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.203941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.203941 (E_RNA) where: Base-Base interactions energy: -254.993 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.020 local terms energy: -138.191059 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -373.320584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.320584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.320584 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -131.323 Base-Backbone interact. energy: 0.237 local terms energy: -137.073123 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -311.826540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.826540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.826540 (E_RNA) where: Base-Base interactions energy: -193.755 where: short stacking energy: -108.807 Base-Backbone interact. energy: 0.039 local terms energy: -118.110519 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -25.809 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -254.862276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.862276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.862276 (E_RNA) where: Base-Base interactions energy: -143.566 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.479 local terms energy: -110.817536 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -247.786350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.786350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.786350 (E_RNA) where: Base-Base interactions energy: -138.973 where: short stacking energy: -78.638 Base-Backbone interact. energy: -0.010 local terms energy: -108.802937 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -159.874203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.874203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.874203 (E_RNA) where: Base-Base interactions energy: -78.851 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.171 local terms energy: -80.852003 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -8.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -168.363537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.363537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.363537 (E_RNA) where: Base-Base interactions energy: -93.324 where: short stacking energy: -63.334 Base-Backbone interact. energy: 0.657 local terms energy: -75.696171 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -133.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.417237 (E_RNA) where: Base-Base interactions energy: -58.194 where: short stacking energy: -54.547 Base-Backbone interact. energy: -1.114 local terms energy: -74.108969 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -134.636304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.636304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.636304 (E_RNA) where: Base-Base interactions energy: -51.054 where: short stacking energy: -49.155 Base-Backbone interact. energy: 0.446 local terms energy: -84.028101 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -4.126 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: 98 Temperature: 1.350000 Total energy: -121.015867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.015867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.015867 (E_RNA) where: Base-Base interactions energy: -50.701 where: short stacking energy: -50.564 Base-Backbone interact. energy: 0.350 local terms energy: -70.665499 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -390.305704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.305704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.305704 (E_RNA) where: Base-Base interactions energy: -254.802 where: short stacking energy: -130.965 Base-Backbone interact. energy: 0.744 local terms energy: -136.246969 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -363.295956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.295956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.295956 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.139 local terms energy: -134.931905 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -296.327084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.327084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.327084 (E_RNA) where: Base-Base interactions energy: -182.396 where: short stacking energy: -105.661 Base-Backbone interact. energy: 0.925 local terms energy: -114.856483 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -261.085952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.085952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.085952 (E_RNA) where: Base-Base interactions energy: -143.335 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.189 local terms energy: -117.562370 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -260.298790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298790 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -86.864 Base-Backbone interact. energy: -0.454 local terms energy: -94.312316 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -195.517877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.517877 (E_RNA) where: Base-Base interactions energy: -97.363 where: short stacking energy: -70.098 Base-Backbone interact. energy: 2.060 local terms energy: -100.215031 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -175.440082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.440082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.440082 (E_RNA) where: Base-Base interactions energy: -76.601 where: short stacking energy: -61.954 Base-Backbone interact. energy: -0.279 local terms energy: -98.559415 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -11.586 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: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -132.008158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.008158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.008158 (E_RNA) where: Base-Base interactions energy: -54.691 where: short stacking energy: -45.456 Base-Backbone interact. energy: 0.060 local terms energy: -77.377116 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -2.711 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: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -132.624679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.624679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.624679 (E_RNA) where: Base-Base interactions energy: -55.914 where: short stacking energy: -45.933 Base-Backbone interact. energy: 2.827 local terms energy: -79.538316 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -3.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -129.594919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.594919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.594919 (E_RNA) where: Base-Base interactions energy: -58.382 where: short stacking energy: -41.816 Base-Backbone interact. energy: -0.250 local terms energy: -70.962786 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -369.328247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.328247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.328247 (E_RNA) where: Base-Base interactions energy: -240.161 where: short stacking energy: -129.688 Base-Backbone interact. energy: 0.257 local terms energy: -129.424104 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -33.635 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -379.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.270974 (E_RNA) where: Base-Base interactions energy: -247.299 where: short stacking energy: -133.792 Base-Backbone interact. energy: -0.034 local terms energy: -131.937049 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -326.446639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.446639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.446639 (E_RNA) where: Base-Base interactions energy: -192.060 where: short stacking energy: -111.024 Base-Backbone interact. energy: 0.244 local terms energy: -134.630683 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -228.765772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.765772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.765772 (E_RNA) where: Base-Base interactions energy: -128.830 where: short stacking energy: -71.671 Base-Backbone interact. energy: -0.778 local terms energy: -99.157515 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -261.740611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.740611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.740611 (E_RNA) where: Base-Base interactions energy: -155.949 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.353 local terms energy: -105.438171 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -185.041861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.041861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.041861 (E_RNA) where: Base-Base interactions energy: -96.952 where: short stacking energy: -70.534 Base-Backbone interact. energy: 0.708 local terms energy: -88.798429 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -179.060004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.060004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.060004 (E_RNA) where: Base-Base interactions energy: -95.972 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.352 local terms energy: -82.736967 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -148.163955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.163955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.163955 (E_RNA) where: Base-Base interactions energy: -67.492 where: short stacking energy: -56.336 Base-Backbone interact. energy: 1.510 local terms energy: -82.181966 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -7.685 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -121.125163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125163 (E_RNA) where: Base-Base interactions energy: -28.755 where: short stacking energy: -28.755 Base-Backbone interact. energy: -0.035 local terms energy: -92.334733 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -131.086846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.086846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.086846 (E_RNA) where: Base-Base interactions energy: -56.295 where: short stacking energy: -55.971 Base-Backbone interact. energy: -0.175 local terms energy: -74.616739 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -374.801147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.801147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.801147 (E_RNA) where: Base-Base interactions energy: -239.457 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.064 local terms energy: -135.280630 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -39.104 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -385.923086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.923086 (E_RNA) where: Base-Base interactions energy: -257.885 where: short stacking energy: -135.145 Base-Backbone interact. energy: 0.454 local terms energy: -128.492236 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -313.584443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.584443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.584443 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.182 local terms energy: -111.638842 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -270.116298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.116298 (E_RNA) where: Base-Base interactions energy: -151.257 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.436 local terms energy: -118.423570 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -240.973950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.973950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.973950 (E_RNA) where: Base-Base interactions energy: -154.512 where: short stacking energy: -86.690 Base-Backbone interact. energy: 0.305 local terms energy: -86.766853 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -181.134712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.134712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.134712 (E_RNA) where: Base-Base interactions energy: -89.035 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.885 local terms energy: -91.214332 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -168.572320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.572320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.572320 (E_RNA) where: Base-Base interactions energy: -82.380 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.432 local terms energy: -85.760316 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -3.925 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -141.964567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.964567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.964567 (E_RNA) where: Base-Base interactions energy: -55.144 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.964 local terms energy: -85.856409 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: 2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -138.091960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.091960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.091960 (E_RNA) where: Base-Base interactions energy: -59.041 where: short stacking energy: -48.136 Base-Backbone interact. energy: -1.047 local terms energy: -78.003637 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -133.987043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.987043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.987043 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -40.991 Base-Backbone interact. energy: 1.691 local terms energy: -94.045307 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -392.337080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.337080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337080 (E_RNA) where: Base-Base interactions energy: -248.514 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.102 local terms energy: -143.721496 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -380.131311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.131311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.131311 (E_RNA) where: Base-Base interactions energy: -250.035 where: short stacking energy: -134.122 Base-Backbone interact. energy: -0.023 local terms energy: -130.072484 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -267.598786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.598786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.598786 (E_RNA) where: Base-Base interactions energy: -153.311 where: short stacking energy: -94.096 Base-Backbone interact. energy: -0.068 local terms energy: -114.219558 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -298.212436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.212436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.212436 (E_RNA) where: Base-Base interactions energy: -185.183 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.660 local terms energy: -112.369571 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -245.255262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.255262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.255262 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.969 local terms energy: -94.863020 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -217.279874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.279874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.279874 (E_RNA) where: Base-Base interactions energy: -122.032 where: short stacking energy: -67.783 Base-Backbone interact. energy: 0.789 local terms energy: -96.036527 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -151.635729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.635729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.635729 (E_RNA) where: Base-Base interactions energy: -66.863 where: short stacking energy: -65.987 Base-Backbone interact. energy: 0.234 local terms energy: -85.006939 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -145.604584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.604584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.604584 (E_RNA) where: Base-Base interactions energy: -49.855 where: short stacking energy: -48.493 Base-Backbone interact. energy: 0.739 local terms energy: -96.489237 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -19.035 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: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -130.699990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.699990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.699990 (E_RNA) where: Base-Base interactions energy: -53.978 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.099 local terms energy: -76.622624 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: 0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -139.650282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.650282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.650282 (E_RNA) where: Base-Base interactions energy: -64.009 where: short stacking energy: -63.691 Base-Backbone interact. energy: 4.106 local terms energy: -79.747231 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -381.402803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402803 (E_RNA) where: Base-Base interactions energy: -241.041 where: short stacking energy: -132.522 Base-Backbone interact. energy: -1.247 local terms energy: -139.114271 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -371.900727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.900727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.900727 (E_RNA) where: Base-Base interactions energy: -235.586 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.257 local terms energy: -136.572352 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -261.615489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.615489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.615489 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -77.409 Base-Backbone interact. energy: -0.279 local terms energy: -113.148587 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -300.811820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.811820 (E_RNA) where: Base-Base interactions energy: -189.112 where: short stacking energy: -85.123 Base-Backbone interact. energy: 2.083 local terms energy: -113.782970 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -18.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -264.764827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.764827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764827 (E_RNA) where: Base-Base interactions energy: -157.421 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.394 local terms energy: -106.950609 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -234.636163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.636163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.636163 (E_RNA) where: Base-Base interactions energy: -141.113 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.225 local terms energy: -93.297585 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -153.643526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.643526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.643526 (E_RNA) where: Base-Base interactions energy: -61.017 where: short stacking energy: -53.907 Base-Backbone interact. energy: -0.405 local terms energy: -92.222326 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -155.255412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.255412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.255412 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -63.057 Base-Backbone interact. energy: -0.341 local terms energy: -86.325043 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -134.786057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.786057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.786057 (E_RNA) where: Base-Base interactions energy: -51.262 where: short stacking energy: -34.028 Base-Backbone interact. energy: -0.374 local terms energy: -83.149251 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: 6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -126.352083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.352083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.352083 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -47.068 Base-Backbone interact. energy: -0.097 local terms energy: -76.694974 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -384.829175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.829175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.829175 (E_RNA) where: Base-Base interactions energy: -246.544 where: short stacking energy: -132.014 Base-Backbone interact. energy: -0.007 local terms energy: -138.277858 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -370.901080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.901080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.901080 (E_RNA) where: Base-Base interactions energy: -237.325 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.142 local terms energy: -133.434184 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -324.788954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.788954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.788954 (E_RNA) where: Base-Base interactions energy: -209.227 where: short stacking energy: -110.903 Base-Backbone interact. energy: -0.037 local terms energy: -115.525518 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -261.024271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.024271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.024271 (E_RNA) where: Base-Base interactions energy: -149.921 where: short stacking energy: -84.390 Base-Backbone interact. energy: -1.544 local terms energy: -109.559812 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -274.956203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.956203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.956203 (E_RNA) where: Base-Base interactions energy: -167.896 where: short stacking energy: -88.306 Base-Backbone interact. energy: -0.153 local terms energy: -106.907595 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -21.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -253.063733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.063733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.063733 (E_RNA) where: Base-Base interactions energy: -145.810 where: short stacking energy: -81.968 Base-Backbone interact. energy: -0.942 local terms energy: -106.312128 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -143.910918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.910918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.910918 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -47.557 Base-Backbone interact. energy: -0.418 local terms energy: -95.935757 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -142.213376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.213376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.213376 (E_RNA) where: Base-Base interactions energy: -70.585 where: short stacking energy: -46.250 Base-Backbone interact. energy: -0.177 local terms energy: -71.450887 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -140.593551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.593551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.593551 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -55.358 Base-Backbone interact. energy: 0.046 local terms energy: -77.806689 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -124.122609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.122609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.122609 (E_RNA) where: Base-Base interactions energy: -42.720 where: short stacking energy: -35.483 Base-Backbone interact. energy: -0.052 local terms energy: -81.350849 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -383.908738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.908738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908738 (E_RNA) where: Base-Base interactions energy: -243.019 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.039 local terms energy: -140.850010 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -374.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.338622 (E_RNA) where: Base-Base interactions energy: -245.249 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.876 local terms energy: -128.214186 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -330.070573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.070573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.070573 (E_RNA) where: Base-Base interactions energy: -206.811 where: short stacking energy: -117.593 Base-Backbone interact. energy: 1.436 local terms energy: -124.695485 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -269.313177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313177 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.672 local terms energy: -108.995472 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -257.176025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.176025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.176025 (E_RNA) where: Base-Base interactions energy: -147.784 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.734 local terms energy: -108.657869 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -233.388340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.388340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388340 (E_RNA) where: Base-Base interactions energy: -138.476 where: short stacking energy: -83.128 Base-Backbone interact. energy: -0.245 local terms energy: -94.666534 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -152.215949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.215949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.215949 (E_RNA) where: Base-Base interactions energy: -68.443 where: short stacking energy: -58.066 Base-Backbone interact. energy: -0.176 local terms energy: -83.597677 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -7.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -166.415314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.415314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.415314 (E_RNA) where: Base-Base interactions energy: -95.298 where: short stacking energy: -64.594 Base-Backbone interact. energy: 2.718 local terms energy: -73.835947 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -144.951989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.951989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.951989 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.448 local terms energy: -81.677204 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -129.374547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.374547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.374547 (E_RNA) where: Base-Base interactions energy: -53.506 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.719 local terms energy: -75.149146 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -375.344865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.344865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.344865 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.062 local terms energy: -145.731394 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -378.805864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805864 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.105 local terms energy: -129.627043 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -317.085354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.085354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.085354 (E_RNA) where: Base-Base interactions energy: -194.823 where: short stacking energy: -111.924 Base-Backbone interact. energy: -0.022 local terms energy: -122.240033 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -268.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.236667 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.480 local terms energy: -106.058437 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -237.876221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.876221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.876221 (E_RNA) where: Base-Base interactions energy: -138.353 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.300 local terms energy: -99.223718 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -236.404677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.404677 (E_RNA) where: Base-Base interactions energy: -133.922 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.259 local terms energy: -102.223373 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -202.568563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.568563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.568563 (E_RNA) where: Base-Base interactions energy: -113.568 where: short stacking energy: -64.516 Base-Backbone interact. energy: -0.190 local terms energy: -88.810349 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -125.437144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.437144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.437144 (E_RNA) where: Base-Base interactions energy: -51.292 where: short stacking energy: -47.712 Base-Backbone interact. energy: -0.228 local terms energy: -73.917454 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -143.250660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.250660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.250660 (E_RNA) where: Base-Base interactions energy: -63.760 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.227 local terms energy: -79.263873 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -118.939156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.939156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.939156 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.414 local terms energy: -77.477090 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -6.353 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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -372.927086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.927086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.927086 (E_RNA) where: Base-Base interactions energy: -234.747 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.292 local terms energy: -137.888130 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -382.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.565498 (E_RNA) where: Base-Base interactions energy: -249.156 where: short stacking energy: -127.416 Base-Backbone interact. energy: 2.732 local terms energy: -136.141783 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -303.606022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.606022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.606022 (E_RNA) where: Base-Base interactions energy: -182.556 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.340 local terms energy: -120.709620 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -250.936400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.936400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.936400 (E_RNA) where: Base-Base interactions energy: -145.135 where: short stacking energy: -94.277 Base-Backbone interact. energy: 1.748 local terms energy: -107.548784 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -211.827103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.827103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.827103 (E_RNA) where: Base-Base interactions energy: -115.843 where: short stacking energy: -71.987 Base-Backbone interact. energy: -0.773 local terms energy: -95.211349 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -230.477187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.477187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.477187 (E_RNA) where: Base-Base interactions energy: -136.286 where: short stacking energy: -53.459 Base-Backbone interact. energy: 1.313 local terms energy: -95.504407 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -198.263202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.263202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.263202 (E_RNA) where: Base-Base interactions energy: -103.631 where: short stacking energy: -63.048 Base-Backbone interact. energy: -0.518 local terms energy: -94.114136 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -139.704214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.704214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.704214 (E_RNA) where: Base-Base interactions energy: -55.249 where: short stacking energy: -55.449 Base-Backbone interact. energy: -1.020 local terms energy: -83.435944 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -120.909075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.909075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.909075 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -42.075 Base-Backbone interact. energy: -2.755 local terms energy: -70.307901 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: 4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -122.719047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719047 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -49.695 Base-Backbone interact. energy: -0.057 local terms energy: -74.262517 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -384.068926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068926 (E_RNA) where: Base-Base interactions energy: -252.566 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.106 local terms energy: -131.396024 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -365.266811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.266811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.266811 (E_RNA) where: Base-Base interactions energy: -225.022 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.083 local terms energy: -140.161523 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -324.679728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.679728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.679728 (E_RNA) where: Base-Base interactions energy: -193.059 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.041 local terms energy: -131.579856 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -247.337841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.337841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.337841 (E_RNA) where: Base-Base interactions energy: -129.204 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.728 local terms energy: -117.405875 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -245.966472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.966472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.966472 (E_RNA) where: Base-Base interactions energy: -143.398 where: short stacking energy: -89.900 Base-Backbone interact. energy: -0.146 local terms energy: -102.421975 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -228.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.252732 (E_RNA) where: Base-Base interactions energy: -120.288 where: short stacking energy: -72.916 Base-Backbone interact. energy: -0.161 local terms energy: -107.803855 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -162.946343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.946343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.946343 (E_RNA) where: Base-Base interactions energy: -79.581 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.399 local terms energy: -82.966134 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -209.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385559 (E_RNA) where: Base-Base interactions energy: -124.440 where: short stacking energy: -59.769 Base-Backbone interact. energy: -0.219 local terms energy: -84.726851 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -133.695852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.695852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.695852 (E_RNA) where: Base-Base interactions energy: -63.262 where: short stacking energy: -35.930 Base-Backbone interact. energy: 1.212 local terms energy: -71.645864 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -122.364229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.364229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.364229 (E_RNA) where: Base-Base interactions energy: -47.279 where: short stacking energy: -45.874 Base-Backbone interact. energy: -0.474 local terms energy: -74.611087 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -396.367366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.367366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.367366 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -135.855 Base-Backbone interact. energy: -0.081 local terms energy: -136.357833 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -352.704223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704223 (E_RNA) where: Base-Base interactions energy: -218.483 where: short stacking energy: -120.533 Base-Backbone interact. energy: 1.697 local terms energy: -135.917527 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -320.766659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.766659 (E_RNA) where: Base-Base interactions energy: -195.996 where: short stacking energy: -113.812 Base-Backbone interact. energy: -0.038 local terms energy: -124.732160 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -29.926 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -261.385218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.385218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.385218 (E_RNA) where: Base-Base interactions energy: -150.184 where: short stacking energy: -95.273 Base-Backbone interact. energy: 0.939 local terms energy: -112.140585 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -246.551418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.551418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.551418 (E_RNA) where: Base-Base interactions energy: -135.065 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.610 local terms energy: -110.876707 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -213.558766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.558766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558766 (E_RNA) where: Base-Base interactions energy: -119.066 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.050 local terms energy: -94.442817 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -205.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.350736 (E_RNA) where: Base-Base interactions energy: -108.798 where: short stacking energy: -58.669 Base-Backbone interact. energy: 0.464 local terms energy: -97.017290 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -151.272622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.272622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.272622 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.248 local terms energy: -92.536074 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -8.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -211.489545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.489545 (E_RNA) where: Base-Base interactions energy: -127.674 where: short stacking energy: -72.048 Base-Backbone interact. energy: -0.395 local terms energy: -83.420394 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -120.085981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.085981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.085981 (E_RNA) where: Base-Base interactions energy: -37.247 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.276 local terms energy: -82.563011 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -384.239518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239518 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -128.703 Base-Backbone interact. energy: -0.205 local terms energy: -130.121347 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -357.610420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.610420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.610420 (E_RNA) where: Base-Base interactions energy: -232.079 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.098 local terms energy: -125.432990 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -267.040731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.040731 (E_RNA) where: Base-Base interactions energy: -162.683 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.198 local terms energy: -104.160346 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -16.136 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: 110 Temperature: 1.050000 Total energy: -305.086780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.086780 (E_RNA) where: Base-Base interactions energy: -179.152 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.481 local terms energy: -125.453157 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -285.084961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.084961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.084961 (E_RNA) where: Base-Base interactions energy: -188.415 where: short stacking energy: -78.549 Base-Backbone interact. energy: -1.217 local terms energy: -95.452916 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -197.546480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.546480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.546480 (E_RNA) where: Base-Base interactions energy: -98.745 where: short stacking energy: -56.785 Base-Backbone interact. energy: 0.497 local terms energy: -99.298356 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -147.464768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.464768 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.033 local terms energy: -80.449471 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -8.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -213.892813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.892813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.892813 (E_RNA) where: Base-Base interactions energy: -140.638 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.977 local terms energy: -72.277201 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -137.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.885150 (E_RNA) where: Base-Base interactions energy: -61.201 where: short stacking energy: -47.719 Base-Backbone interact. energy: -0.413 local terms energy: -76.270696 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -138.318777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.318777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.318777 (E_RNA) where: Base-Base interactions energy: -71.371 where: short stacking energy: -49.209 Base-Backbone interact. energy: -0.873 local terms energy: -66.074463 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -1.824 tors. eta vs tors. theta energy: -2.283 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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -383.823424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.823424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.823424 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -131.301 Base-Backbone interact. energy: 0.269 local terms energy: -123.055415 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -369.469622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.469622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.469622 (E_RNA) where: Base-Base interactions energy: -227.211 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.752 local terms energy: -141.505669 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -262.586558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.586558 (E_RNA) where: Base-Base interactions energy: -159.457 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.083 local terms energy: -103.046761 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -304.928765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.928765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.928765 (E_RNA) where: Base-Base interactions energy: -189.093 where: short stacking energy: -104.286 Base-Backbone interact. energy: -0.126 local terms energy: -115.710012 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -278.101859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.101859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.101859 (E_RNA) where: Base-Base interactions energy: -177.361 where: short stacking energy: -78.345 Base-Backbone interact. energy: 0.445 local terms energy: -101.185769 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -222.747329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.747329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.747329 (E_RNA) where: Base-Base interactions energy: -116.997 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.044 local terms energy: -105.705835 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -154.545750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.545750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.545750 (E_RNA) where: Base-Base interactions energy: -56.035 where: short stacking energy: -47.005 Base-Backbone interact. energy: -0.358 local terms energy: -98.152249 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -201.326064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.326064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.326064 (E_RNA) where: Base-Base interactions energy: -124.881 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.677 local terms energy: -75.768231 where: bonds (distance) C4'-P energy: -6.670 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -144.204957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.204957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.204957 (E_RNA) where: Base-Base interactions energy: -63.811 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.728 local terms energy: -79.665494 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -126.348106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.348106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.348106 (E_RNA) where: Base-Base interactions energy: -34.823 where: short stacking energy: -32.894 Base-Backbone interact. energy: -0.812 local terms energy: -90.713044 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -4.229 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: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -393.468124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.468124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.468124 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -135.278 Base-Backbone interact. energy: 0.036 local terms energy: -141.828808 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -36.735 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -393.421747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421747 (E_RNA) where: Base-Base interactions energy: -260.785 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.076 local terms energy: -132.560656 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -37.738 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: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -316.892566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892566 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -103.211 Base-Backbone interact. energy: -0.319 local terms energy: -115.309505 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -259.143948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.143948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.143948 (E_RNA) where: Base-Base interactions energy: -147.696 where: short stacking energy: -90.950 Base-Backbone interact. energy: -0.607 local terms energy: -110.840874 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -272.613798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.613798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.613798 (E_RNA) where: Base-Base interactions energy: -157.468 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.280 local terms energy: -114.865506 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -236.705866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.705866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.705866 (E_RNA) where: Base-Base interactions energy: -144.381 where: short stacking energy: -73.476 Base-Backbone interact. energy: -0.431 local terms energy: -91.894663 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -190.815161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.815161 (E_RNA) where: Base-Base interactions energy: -88.255 where: short stacking energy: -60.322 Base-Backbone interact. energy: -0.026 local terms energy: -102.534437 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -171.516188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.516188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.516188 (E_RNA) where: Base-Base interactions energy: -85.461 where: short stacking energy: -40.134 Base-Backbone interact. energy: 1.685 local terms energy: -87.739783 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -138.008970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.008970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.008970 (E_RNA) where: Base-Base interactions energy: -62.989 where: short stacking energy: -41.324 Base-Backbone interact. energy: -0.355 local terms energy: -74.664677 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -122.938955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.938955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.938955 (E_RNA) where: Base-Base interactions energy: -42.428 where: short stacking energy: -39.056 Base-Backbone interact. energy: 0.755 local terms energy: -81.266177 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -382.677751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.677751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.677751 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -134.044 Base-Backbone interact. energy: 0.209 local terms energy: -137.787778 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -376.137746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.137746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.137746 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.208 local terms energy: -134.731416 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -313.224552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.224552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.224552 (E_RNA) where: Base-Base interactions energy: -197.396 where: short stacking energy: -111.079 Base-Backbone interact. energy: 1.862 local terms energy: -117.691086 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -28.274 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -246.078567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.078567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.078567 (E_RNA) where: Base-Base interactions energy: -146.067 where: short stacking energy: -84.750 Base-Backbone interact. energy: 0.209 local terms energy: -100.220989 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -19.705 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -215.812706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.812706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.812706 (E_RNA) where: Base-Base interactions energy: -104.523 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.421 local terms energy: -110.868117 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -226.904346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.904346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.904346 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -73.854 Base-Backbone interact. energy: 0.346 local terms energy: -97.614856 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -13.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -186.184934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.184934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.184934 (E_RNA) where: Base-Base interactions energy: -92.382 where: short stacking energy: -55.390 Base-Backbone interact. energy: -0.799 local terms energy: -93.003052 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -128.762010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.762010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762010 (E_RNA) where: Base-Base interactions energy: -53.246 where: short stacking energy: -48.403 Base-Backbone interact. energy: -0.306 local terms energy: -75.210432 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -169.105665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.105665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.105665 (E_RNA) where: Base-Base interactions energy: -85.508 where: short stacking energy: -53.693 Base-Backbone interact. energy: 2.210 local terms energy: -85.807694 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -6.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -121.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.844619 (E_RNA) where: Base-Base interactions energy: -38.958 where: short stacking energy: -39.990 Base-Backbone interact. energy: 0.190 local terms energy: -83.077314 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: 0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -382.291820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291820 (E_RNA) where: Base-Base interactions energy: -240.841 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.013 local terms energy: -141.437976 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -378.660367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.660367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.660367 (E_RNA) where: Base-Base interactions energy: -242.067 where: short stacking energy: -126.756 Base-Backbone interact. energy: 0.620 local terms energy: -137.213548 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -294.186467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.186467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.186467 (E_RNA) where: Base-Base interactions energy: -182.823 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.765 local terms energy: -110.598618 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -253.364835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.364835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.364835 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -95.432 Base-Backbone interact. energy: -0.355 local terms energy: -97.833854 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -266.649758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.649758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.649758 (E_RNA) where: Base-Base interactions energy: -157.511 where: short stacking energy: -89.588 Base-Backbone interact. energy: 0.192 local terms energy: -109.329832 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -190.360463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.360463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.360463 (E_RNA) where: Base-Base interactions energy: -91.065 where: short stacking energy: -65.532 Base-Backbone interact. energy: 1.298 local terms energy: -100.592534 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -200.966212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.966212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.966212 (E_RNA) where: Base-Base interactions energy: -104.135 where: short stacking energy: -80.497 Base-Backbone interact. energy: -0.463 local terms energy: -96.367578 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -143.305806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.305806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.305806 (E_RNA) where: Base-Base interactions energy: -49.460 where: short stacking energy: -49.288 Base-Backbone interact. energy: -0.195 local terms energy: -93.650788 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -137.912346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.912346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.912346 (E_RNA) where: Base-Base interactions energy: -54.796 where: short stacking energy: -45.857 Base-Backbone interact. energy: -0.655 local terms energy: -82.461117 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -168.903446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.903446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.903446 (E_RNA) where: Base-Base interactions energy: -77.754 where: short stacking energy: -51.012 Base-Backbone interact. energy: 1.057 local terms energy: -92.206475 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -379.390609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.390609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.390609 (E_RNA) where: Base-Base interactions energy: -240.449 where: short stacking energy: -134.657 Base-Backbone interact. energy: -0.022 local terms energy: -138.919464 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -383.032285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032285 (E_RNA) where: Base-Base interactions energy: -250.201 where: short stacking energy: -131.184 Base-Backbone interact. energy: 0.176 local terms energy: -133.007278 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -300.068981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.068981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.068981 (E_RNA) where: Base-Base interactions energy: -184.058 where: short stacking energy: -104.493 Base-Backbone interact. energy: -0.093 local terms energy: -115.918744 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -22.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -264.833516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.833516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.833516 (E_RNA) where: Base-Base interactions energy: -152.053 where: short stacking energy: -96.675 Base-Backbone interact. energy: -1.364 local terms energy: -111.416251 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -238.864808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.864808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.864808 (E_RNA) where: Base-Base interactions energy: -135.045 where: short stacking energy: -76.881 Base-Backbone interact. energy: -0.825 local terms energy: -102.995178 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -13.748 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: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -163.151447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.151447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.151447 (E_RNA) where: Base-Base interactions energy: -67.463 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.344 local terms energy: -95.344945 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -157.501136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.501136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.501136 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -45.959 Base-Backbone interact. energy: -0.508 local terms energy: -93.381040 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -143.876287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.876287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.876287 (E_RNA) where: Base-Base interactions energy: -53.309 where: short stacking energy: -51.826 Base-Backbone interact. energy: 1.236 local terms energy: -91.803238 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -126.607423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.607423 (E_RNA) where: Base-Base interactions energy: -48.385 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.614 local terms energy: -77.608660 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -131.249689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.249689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.249689 (E_RNA) where: Base-Base interactions energy: -58.917 where: short stacking energy: -29.081 Base-Backbone interact. energy: 0.371 local terms energy: -72.704246 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: 5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -382.964903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.964903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964903 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.617 local terms energy: -132.727417 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -380.625291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625291 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -133.707 Base-Backbone interact. energy: -0.006 local terms energy: -133.903422 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.819 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -319.214217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.214217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214217 (E_RNA) where: Base-Base interactions energy: -192.894 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.408 local terms energy: -125.911627 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -261.060772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060772 (E_RNA) where: Base-Base interactions energy: -152.201 where: short stacking energy: -86.401 Base-Backbone interact. energy: -0.708 local terms energy: -108.151909 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -231.605075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.605075 (E_RNA) where: Base-Base interactions energy: -135.786 where: short stacking energy: -76.141 Base-Backbone interact. energy: -0.357 local terms energy: -95.461490 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -176.805883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.805883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.805883 (E_RNA) where: Base-Base interactions energy: -83.096 where: short stacking energy: -55.128 Base-Backbone interact. energy: -0.686 local terms energy: -93.023999 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -166.676462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.676462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.676462 (E_RNA) where: Base-Base interactions energy: -83.100 where: short stacking energy: -52.594 Base-Backbone interact. energy: -0.656 local terms energy: -82.921096 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -152.714179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.714179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.714179 (E_RNA) where: Base-Base interactions energy: -76.184 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.227 local terms energy: -76.303613 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -127.605559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.605559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.605559 (E_RNA) where: Base-Base interactions energy: -47.625 where: short stacking energy: -43.971 Base-Backbone interact. energy: 1.164 local terms energy: -81.144642 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -132.122174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.122174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.122174 (E_RNA) where: Base-Base interactions energy: -59.673 where: short stacking energy: -43.922 Base-Backbone interact. energy: -0.707 local terms energy: -71.741861 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -406.960053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.960053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.960053 (E_RNA) where: Base-Base interactions energy: -258.838 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.542 local terms energy: -147.579920 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -380.789455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.789455 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -130.661 Base-Backbone interact. energy: -0.210 local terms energy: -138.205124 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -35.107 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -299.512387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.512387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.512387 (E_RNA) where: Base-Base interactions energy: -181.303 where: short stacking energy: -93.289 Base-Backbone interact. energy: 0.589 local terms energy: -118.798137 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -251.538063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.538063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.538063 (E_RNA) where: Base-Base interactions energy: -135.172 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.706 local terms energy: -115.660096 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -265.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.869296 (E_RNA) where: Base-Base interactions energy: -146.771 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.283 local terms energy: -118.815335 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -22.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -191.150791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.150791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.150791 (E_RNA) where: Base-Base interactions energy: -92.590 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.136 local terms energy: -98.424262 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -13.960 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -174.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.596693 (E_RNA) where: Base-Base interactions energy: -82.059 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.286 local terms energy: -92.251889 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -149.747322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.747322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.747322 (E_RNA) where: Base-Base interactions energy: -66.351 where: short stacking energy: -60.833 Base-Backbone interact. energy: -0.253 local terms energy: -83.143433 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -5.033 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: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -142.041277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.041277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.041277 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -46.837 Base-Backbone interact. energy: -0.252 local terms energy: -76.166996 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -122.635619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.635619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.635619 (E_RNA) where: Base-Base interactions energy: -39.164 where: short stacking energy: -30.655 Base-Backbone interact. energy: -0.243 local terms energy: -83.228851 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -4.533 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: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -391.774224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.774224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.774224 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -135.236 Base-Backbone interact. energy: -0.210 local terms energy: -135.826294 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -377.970314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970314 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -130.086 Base-Backbone interact. energy: 0.204 local terms energy: -131.933052 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -311.147972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.147972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.147972 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -89.852 Base-Backbone interact. energy: -0.638 local terms energy: -108.581628 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -266.862787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.862787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.862787 (E_RNA) where: Base-Base interactions energy: -160.314 where: short stacking energy: -81.360 Base-Backbone interact. energy: -1.032 local terms energy: -105.516799 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -260.523040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.523040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.523040 (E_RNA) where: Base-Base interactions energy: -155.048 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.386 local terms energy: -105.088659 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -191.759573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.759573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.759573 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.106 local terms energy: -95.018502 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -157.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.495298 (E_RNA) where: Base-Base interactions energy: -58.608 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.306 local terms energy: -98.581466 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -140.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.933875 (E_RNA) where: Base-Base interactions energy: -58.723 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.308 local terms energy: -81.903098 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -2.176 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -147.129793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.129793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.129793 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -64.041 Base-Backbone interact. energy: 1.007 local terms energy: -84.095606 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -154.516697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.516697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.516697 (E_RNA) where: Base-Base interactions energy: -78.487 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.019 local terms energy: -76.010949 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -19.563 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: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -393.783514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.783514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.783514 (E_RNA) where: Base-Base interactions energy: -251.350 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.332 local terms energy: -142.101865 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.246 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -380.184091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.184091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.184091 (E_RNA) where: Base-Base interactions energy: -248.796 where: short stacking energy: -125.434 Base-Backbone interact. energy: -0.238 local terms energy: -131.149647 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -302.617453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.617453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.617453 (E_RNA) where: Base-Base interactions energy: -200.716 where: short stacking energy: -86.029 Base-Backbone interact. energy: -0.434 local terms energy: -101.467201 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -281.671386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.671386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.671386 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -100.235 Base-Backbone interact. energy: -0.097 local terms energy: -120.202802 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -256.210007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.210007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.210007 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -76.546 Base-Backbone interact. energy: -0.135 local terms energy: -116.804428 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -179.236243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.236243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.236243 (E_RNA) where: Base-Base interactions energy: -102.204 where: short stacking energy: -55.360 Base-Backbone interact. energy: -1.602 local terms energy: -75.429614 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -139.247091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.247091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.247091 (E_RNA) where: Base-Base interactions energy: -42.451 where: short stacking energy: -34.720 Base-Backbone interact. energy: -1.144 local terms energy: -95.652201 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -4.679 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: 119 Temperature: 1.250000 Total energy: -142.841160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.841160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.841160 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -51.480 Base-Backbone interact. energy: 1.061 local terms energy: -81.928950 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -146.924043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.924043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.924043 (E_RNA) where: Base-Base interactions energy: -66.368 where: short stacking energy: -61.475 Base-Backbone interact. energy: -0.149 local terms energy: -80.406912 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -125.686713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.686713 (E_RNA) where: Base-Base interactions energy: -45.179 where: short stacking energy: -43.648 Base-Backbone interact. energy: 0.842 local terms energy: -81.349088 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -400.817022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.817022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.817022 (E_RNA) where: Base-Base interactions energy: -261.634 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.833 local terms energy: -138.349659 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -384.403099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.403099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.403099 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -137.269 Base-Backbone interact. energy: 0.115 local terms energy: -142.205246 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -302.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.102324 (E_RNA) where: Base-Base interactions energy: -178.394 where: short stacking energy: -101.752 Base-Backbone interact. energy: -0.284 local terms energy: -123.424378 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -289.090401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.090401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.090401 (E_RNA) where: Base-Base interactions energy: -167.883 where: short stacking energy: -112.904 Base-Backbone interact. energy: -0.396 local terms energy: -120.810587 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -246.096093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.096093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.096093 (E_RNA) where: Base-Base interactions energy: -128.273 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.101 local terms energy: -117.721804 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -177.529876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.529876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.529876 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -64.369 Base-Backbone interact. energy: 0.048 local terms energy: -83.814379 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -156.188831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.188831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.188831 (E_RNA) where: Base-Base interactions energy: -59.829 where: short stacking energy: -51.570 Base-Backbone interact. energy: -0.680 local terms energy: -95.680071 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -152.499464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.499464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.499464 (E_RNA) where: Base-Base interactions energy: -59.522 where: short stacking energy: -55.499 Base-Backbone interact. energy: -0.483 local terms energy: -92.494471 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -126.513025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.513025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.513025 (E_RNA) where: Base-Base interactions energy: -51.516 where: short stacking energy: -40.684 Base-Backbone interact. energy: -0.602 local terms energy: -74.395993 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -131.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.118831 (E_RNA) where: Base-Base interactions energy: -51.665 where: short stacking energy: -51.497 Base-Backbone interact. energy: 0.366 local terms energy: -79.820118 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -397.184918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.184918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.184918 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.405 local terms energy: -146.875495 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -390.456878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.456878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.456878 (E_RNA) where: Base-Base interactions energy: -256.598 where: short stacking energy: -138.950 Base-Backbone interact. energy: -0.112 local terms energy: -133.747499 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -311.535546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.535546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.535546 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -109.030 Base-Backbone interact. energy: -0.088 local terms energy: -123.973541 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -262.658467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.658467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.658467 (E_RNA) where: Base-Base interactions energy: -158.929 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.547 local terms energy: -103.182140 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -279.806920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.806920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.806920 (E_RNA) where: Base-Base interactions energy: -168.097 where: short stacking energy: -100.026 Base-Backbone interact. energy: 2.350 local terms energy: -114.059872 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -221.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.556603 (E_RNA) where: Base-Base interactions energy: -125.886 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.533 local terms energy: -95.137342 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -175.736104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.736104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.736104 (E_RNA) where: Base-Base interactions energy: -79.624 where: short stacking energy: -71.692 Base-Backbone interact. energy: -0.110 local terms energy: -96.002460 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -15.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -154.333773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.333773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.333773 (E_RNA) where: Base-Base interactions energy: -58.365 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.366 local terms energy: -95.602288 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -142.210146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.210146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.210146 (E_RNA) where: Base-Base interactions energy: -57.114 where: short stacking energy: -42.841 Base-Backbone interact. energy: 0.824 local terms energy: -85.920503 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -1.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -123.078875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.078875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.078875 (E_RNA) where: Base-Base interactions energy: -40.704 where: short stacking energy: -38.876 Base-Backbone interact. energy: 1.975 local terms energy: -84.349874 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -393.388050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.388050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.388050 (E_RNA) where: Base-Base interactions energy: -262.211 where: short stacking energy: -137.659 Base-Backbone interact. energy: -0.170 local terms energy: -131.007216 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -396.152108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.152108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.152108 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -129.479 Base-Backbone interact. energy: 0.726 local terms energy: -147.917967 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -292.761602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.761602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.761602 (E_RNA) where: Base-Base interactions energy: -183.191 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.252 local terms energy: -109.318667 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -304.626594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.626594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.626594 (E_RNA) where: Base-Base interactions energy: -199.093 where: short stacking energy: -96.960 Base-Backbone interact. energy: -0.301 local terms energy: -105.232676 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -253.507942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.507942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.507942 (E_RNA) where: Base-Base interactions energy: -148.490 where: short stacking energy: -84.419 Base-Backbone interact. energy: -1.108 local terms energy: -103.909922 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -284.433984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.433984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.433984 (E_RNA) where: Base-Base interactions energy: -169.821 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.349 local terms energy: -114.264670 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -165.904500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.904500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.904500 (E_RNA) where: Base-Base interactions energy: -78.167 where: short stacking energy: -45.871 Base-Backbone interact. energy: -0.244 local terms energy: -87.493485 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -140.451644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.451644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.451644 (E_RNA) where: Base-Base interactions energy: -69.791 where: short stacking energy: -63.687 Base-Backbone interact. energy: 1.739 local terms energy: -72.399773 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -2.257 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -126.142835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.142835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.142835 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -42.879 Base-Backbone interact. energy: -0.486 local terms energy: -72.609758 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -144.884340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.884340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.884340 (E_RNA) where: Base-Base interactions energy: -63.752 where: short stacking energy: -63.752 Base-Backbone interact. energy: 0.506 local terms energy: -81.638120 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -396.038797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.038797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038797 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.362 local terms energy: -136.943203 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -42.322 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: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -378.944940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.944940 (E_RNA) where: Base-Base interactions energy: -245.241 where: short stacking energy: -128.481 Base-Backbone interact. energy: -0.972 local terms energy: -132.732147 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -35.125 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -324.270315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.270315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.270315 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.826 local terms energy: -109.035468 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -254.278881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.278881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.278881 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -88.549 Base-Backbone interact. energy: -0.064 local terms energy: -108.609152 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -262.442422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.442422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.442422 (E_RNA) where: Base-Base interactions energy: -163.318 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.430 local terms energy: -98.694123 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -250.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.430042 (E_RNA) where: Base-Base interactions energy: -146.393 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.749 local terms energy: -103.288588 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -146.165753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.165753 (E_RNA) where: Base-Base interactions energy: -63.805 where: short stacking energy: -53.427 Base-Backbone interact. energy: -1.005 local terms energy: -81.356373 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -143.022301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.022301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.022301 (E_RNA) where: Base-Base interactions energy: -55.991 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.354 local terms energy: -86.677274 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -152.866870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.866870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.866870 (E_RNA) where: Base-Base interactions energy: -52.103 where: short stacking energy: -46.058 Base-Backbone interact. energy: -0.006 local terms energy: -100.757421 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -6.126 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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -124.375985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.375985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.375985 (E_RNA) where: Base-Base interactions energy: -49.251 where: short stacking energy: -38.345 Base-Backbone interact. energy: -0.467 local terms energy: -74.657972 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -379.728358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.728358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.728358 (E_RNA) where: Base-Base interactions energy: -243.225 where: short stacking energy: -134.148 Base-Backbone interact. energy: -0.084 local terms energy: -136.418608 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -382.464469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.464469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.464469 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -132.183 Base-Backbone interact. energy: -0.034 local terms energy: -122.238019 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -34.897 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -347.488877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.488877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.488877 (E_RNA) where: Base-Base interactions energy: -216.449 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.177 local terms energy: -130.863244 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -270.698134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.698134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.698134 (E_RNA) where: Base-Base interactions energy: -168.870 where: short stacking energy: -83.184 Base-Backbone interact. energy: 0.046 local terms energy: -101.874169 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -293.801075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.801075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.801075 (E_RNA) where: Base-Base interactions energy: -180.518 where: short stacking energy: -99.624 Base-Backbone interact. energy: -0.468 local terms energy: -112.815211 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -241.568620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.568620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.568620 (E_RNA) where: Base-Base interactions energy: -145.140 where: short stacking energy: -77.394 Base-Backbone interact. energy: -0.458 local terms energy: -95.970266 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -169.745727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.745727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.745727 (E_RNA) where: Base-Base interactions energy: -78.874 where: short stacking energy: -51.002 Base-Backbone interact. energy: -0.514 local terms energy: -90.357819 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -154.926015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.926015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.926015 (E_RNA) where: Base-Base interactions energy: -71.770 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.041 local terms energy: -83.115195 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -150.506152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.506152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.506152 (E_RNA) where: Base-Base interactions energy: -90.677 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.500 local terms energy: -59.329648 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -123.077055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.077055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.077055 (E_RNA) where: Base-Base interactions energy: -43.895 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.336 local terms energy: -78.846571 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -380.420600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.420600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.420600 (E_RNA) where: Base-Base interactions energy: -236.750 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.247 local terms energy: -143.423602 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -372.762681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.762681 (E_RNA) where: Base-Base interactions energy: -243.021 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.081 local terms energy: -129.661315 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -35.526 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: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -326.511745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.511745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.511745 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -108.362 Base-Backbone interact. energy: -0.465 local terms energy: -118.890399 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -321.964987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.964987 (E_RNA) where: Base-Base interactions energy: -205.681 where: short stacking energy: -102.533 Base-Backbone interact. energy: -0.865 local terms energy: -115.418364 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -264.499012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.499012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.499012 (E_RNA) where: Base-Base interactions energy: -159.708 where: short stacking energy: -57.064 Base-Backbone interact. energy: 2.115 local terms energy: -106.905926 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -13.323 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -248.562568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.562568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.562568 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -96.324 Base-Backbone interact. energy: -0.329 local terms energy: -97.856188 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -193.597260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.597260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.597260 (E_RNA) where: Base-Base interactions energy: -102.585 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.527 local terms energy: -90.486194 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -180.664302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.664302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.664302 (E_RNA) where: Base-Base interactions energy: -93.520 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.375 local terms energy: -86.769781 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -5.074 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -126.169392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.169392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.169392 (E_RNA) where: Base-Base interactions energy: -47.095 where: short stacking energy: -45.951 Base-Backbone interact. energy: -1.654 local terms energy: -77.420930 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -3.277 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -119.363000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.363000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.363000 (E_RNA) where: Base-Base interactions energy: -38.828 where: short stacking energy: -34.263 Base-Backbone interact. energy: 0.081 local terms energy: -80.615380 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -376.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.406844 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.063 local terms energy: -129.673174 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -36.651 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: 126 Temperature: 0.950000 Total energy: -386.778495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.778495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.778495 (E_RNA) where: Base-Base interactions energy: -258.844 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.490 local terms energy: -127.444410 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -328.150324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.150324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.150324 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.271 local terms energy: -123.265522 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -300.026151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.026151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.026151 (E_RNA) where: Base-Base interactions energy: -191.318 where: short stacking energy: -94.683 Base-Backbone interact. energy: -0.413 local terms energy: -108.295793 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -283.734244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.734244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.734244 (E_RNA) where: Base-Base interactions energy: -176.370 where: short stacking energy: -79.602 Base-Backbone interact. energy: -0.507 local terms energy: -106.857610 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -17.365 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: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -229.243134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.243134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.243134 (E_RNA) where: Base-Base interactions energy: -144.553 where: short stacking energy: -64.029 Base-Backbone interact. energy: -0.177 local terms energy: -84.513072 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -183.684111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.684111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.684111 (E_RNA) where: Base-Base interactions energy: -99.512 where: short stacking energy: -54.344 Base-Backbone interact. energy: 1.129 local terms energy: -85.300984 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -147.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.031147 (E_RNA) where: Base-Base interactions energy: -66.761 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.088 local terms energy: -80.182284 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -10.875 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -141.666965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.666965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.666965 (E_RNA) where: Base-Base interactions energy: -69.137 where: short stacking energy: -46.829 Base-Backbone interact. energy: 2.309 local terms energy: -74.838934 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: 2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -150.423748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.423748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.423748 (E_RNA) where: Base-Base interactions energy: -75.974 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.209 local terms energy: -74.239966 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -372.289001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.289001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.289001 (E_RNA) where: Base-Base interactions energy: -246.010 where: short stacking energy: -129.933 Base-Backbone interact. energy: -1.161 local terms energy: -125.117928 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -380.583184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.583184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.583184 (E_RNA) where: Base-Base interactions energy: -245.703 where: short stacking energy: -129.203 Base-Backbone interact. energy: -0.006 local terms energy: -134.873905 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -318.958347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.958347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.958347 (E_RNA) where: Base-Base interactions energy: -199.129 where: short stacking energy: -106.359 Base-Backbone interact. energy: -0.614 local terms energy: -119.215487 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -310.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.178992 (E_RNA) where: Base-Base interactions energy: -192.834 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.604 local terms energy: -116.740464 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -245.416020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.416020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.416020 (E_RNA) where: Base-Base interactions energy: -144.920 where: short stacking energy: -76.988 Base-Backbone interact. energy: -0.267 local terms energy: -100.229047 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -242.804258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.804258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.804258 (E_RNA) where: Base-Base interactions energy: -150.216 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.317 local terms energy: -92.271272 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -197.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.946001 (E_RNA) where: Base-Base interactions energy: -108.483 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.781 local terms energy: -88.681236 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -189.981996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981996 (E_RNA) where: Base-Base interactions energy: -92.666 where: short stacking energy: -63.807 Base-Backbone interact. energy: 0.913 local terms energy: -98.228489 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -12.032 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -136.768708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.768708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.768708 (E_RNA) where: Base-Base interactions energy: -49.417 where: short stacking energy: -44.720 Base-Backbone interact. energy: 0.105 local terms energy: -87.455999 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -6.712 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -142.430052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.430052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.430052 (E_RNA) where: Base-Base interactions energy: -58.430 where: short stacking energy: -56.699 Base-Backbone interact. energy: 0.966 local terms energy: -84.965929 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -390.278882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.278882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.278882 (E_RNA) where: Base-Base interactions energy: -256.543 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.024 local terms energy: -133.711863 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -372.010452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.010452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.010452 (E_RNA) where: Base-Base interactions energy: -241.488 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.171 local terms energy: -130.351455 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -331.850350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.850350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.850350 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.132 local terms energy: -124.304665 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -308.611554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.611554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.611554 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -102.854 Base-Backbone interact. energy: -1.077 local terms energy: -118.263648 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -228.747766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.747766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.747766 (E_RNA) where: Base-Base interactions energy: -133.533 where: short stacking energy: -72.320 Base-Backbone interact. energy: -1.326 local terms energy: -93.888194 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -15.072 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: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -209.517845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.517845 (E_RNA) where: Base-Base interactions energy: -120.261 where: short stacking energy: -61.607 Base-Backbone interact. energy: 1.575 local terms energy: -90.832553 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -195.915556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.915556 (E_RNA) where: Base-Base interactions energy: -108.753 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.984 local terms energy: -86.178236 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -153.440712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.440712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.440712 (E_RNA) where: Base-Base interactions energy: -76.707 where: short stacking energy: -47.461 Base-Backbone interact. energy: -0.723 local terms energy: -76.010589 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -122.562804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.562804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.562804 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -31.072 Base-Backbone interact. energy: -0.635 local terms energy: -72.757548 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: 4.940 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -126.961868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.961868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.961868 (E_RNA) where: Base-Base interactions energy: -56.469 where: short stacking energy: -46.456 Base-Backbone interact. energy: -1.046 local terms energy: -69.446815 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: 3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -394.204047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.204047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204047 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.154 local terms energy: -131.330053 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -390.629420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.629420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.629420 (E_RNA) where: Base-Base interactions energy: -247.814 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.166 local terms energy: -142.649129 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -341.942558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.942558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.942558 (E_RNA) where: Base-Base interactions energy: -228.590 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.026 local terms energy: -113.326318 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -319.861169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.861169 (E_RNA) where: Base-Base interactions energy: -195.529 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.368 local terms energy: -123.964415 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -249.551295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.551295 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.089 local terms energy: -112.204984 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -214.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509407 (E_RNA) where: Base-Base interactions energy: -111.616 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.344 local terms energy: -102.549590 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -215.653516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.653516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.653516 (E_RNA) where: Base-Base interactions energy: -122.213 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.316 local terms energy: -93.124186 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -142.212939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.212939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.212939 (E_RNA) where: Base-Base interactions energy: -68.986 where: short stacking energy: -47.936 Base-Backbone interact. energy: -1.118 local terms energy: -72.109075 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -126.234973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.234973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.234973 (E_RNA) where: Base-Base interactions energy: -44.241 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.284 local terms energy: -81.709785 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -128.097139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.097139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.097139 (E_RNA) where: Base-Base interactions energy: -46.762 where: short stacking energy: -38.534 Base-Backbone interact. energy: 0.288 local terms energy: -81.622999 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: 4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -370.010170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.010170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.010170 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.216 local terms energy: -137.071157 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -391.524677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.524677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.524677 (E_RNA) where: Base-Base interactions energy: -255.891 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.100 local terms energy: -135.533107 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -37.896 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -331.157045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.157045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.157045 (E_RNA) where: Base-Base interactions energy: -205.339 where: short stacking energy: -94.961 Base-Backbone interact. energy: -1.089 local terms energy: -124.729539 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -309.406433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.406433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.406433 (E_RNA) where: Base-Base interactions energy: -193.756 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.239 local terms energy: -115.411797 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -221.863547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.863547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.863547 (E_RNA) where: Base-Base interactions energy: -113.148 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.109 local terms energy: -108.606426 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -234.449427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.449427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.449427 (E_RNA) where: Base-Base interactions energy: -143.416 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.176 local terms energy: -90.857708 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -174.843765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.843765 (E_RNA) where: Base-Base interactions energy: -108.502 where: short stacking energy: -66.549 Base-Backbone interact. energy: 1.338 local terms energy: -67.678773 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -16.255 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -131.201062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.201062 (E_RNA) where: Base-Base interactions energy: -56.790 where: short stacking energy: -49.392 Base-Backbone interact. energy: 0.965 local terms energy: -75.375991 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: 0.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -132.443948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.443948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.443948 (E_RNA) where: Base-Base interactions energy: -56.333 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.248 local terms energy: -75.863100 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -134.578358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.578358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.578358 (E_RNA) where: Base-Base interactions energy: -53.154 where: short stacking energy: -52.105 Base-Backbone interact. energy: 0.129 local terms energy: -81.553221 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -378.172846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.172846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.172846 (E_RNA) where: Base-Base interactions energy: -238.884 where: short stacking energy: -130.598 Base-Backbone interact. energy: -0.015 local terms energy: -139.273909 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -348.470372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.470372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.470372 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.221 local terms energy: -130.912454 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -369.056534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.056534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.056534 (E_RNA) where: Base-Base interactions energy: -245.757 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.086 local terms energy: -123.213426 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -302.028873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.028873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.028873 (E_RNA) where: Base-Base interactions energy: -182.884 where: short stacking energy: -89.510 Base-Backbone interact. energy: 1.763 local terms energy: -120.907749 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -266.453465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.453465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.453465 (E_RNA) where: Base-Base interactions energy: -173.034 where: short stacking energy: -89.662 Base-Backbone interact. energy: 0.488 local terms energy: -93.907737 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -220.101907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.101907 (E_RNA) where: Base-Base interactions energy: -119.836 where: short stacking energy: -69.192 Base-Backbone interact. energy: 0.385 local terms energy: -100.650918 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -162.716532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.716532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.716532 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.442 local terms energy: -90.286244 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -136.098989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.098989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.098989 (E_RNA) where: Base-Base interactions energy: -50.772 where: short stacking energy: -46.562 Base-Backbone interact. energy: -0.678 local terms energy: -84.649744 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -145.853152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.853152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.853152 (E_RNA) where: Base-Base interactions energy: -66.575 where: short stacking energy: -57.483 Base-Backbone interact. energy: -0.118 local terms energy: -79.159976 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -11.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -116.439617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.439617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.439617 (E_RNA) where: Base-Base interactions energy: -50.396 where: short stacking energy: -40.354 Base-Backbone interact. energy: -0.381 local terms energy: -65.661878 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: 2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -366.550363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.550363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.550363 (E_RNA) where: Base-Base interactions energy: -232.369 where: short stacking energy: -132.207 Base-Backbone interact. energy: -0.220 local terms energy: -133.961380 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -331.180837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.180837 (E_RNA) where: Base-Base interactions energy: -215.384 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.622 local terms energy: -115.174429 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -350.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.580017 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.691 local terms energy: -124.575334 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -303.538240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.538240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.538240 (E_RNA) where: Base-Base interactions energy: -189.435 where: short stacking energy: -99.582 Base-Backbone interact. energy: -0.374 local terms energy: -113.729139 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -271.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.712697 (E_RNA) where: Base-Base interactions energy: -165.072 where: short stacking energy: -83.080 Base-Backbone interact. energy: -0.367 local terms energy: -106.273678 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -209.720691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.720691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.720691 (E_RNA) where: Base-Base interactions energy: -113.938 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.632 local terms energy: -95.150709 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -174.879925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.879925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.879925 (E_RNA) where: Base-Base interactions energy: -78.160 where: short stacking energy: -63.665 Base-Backbone interact. energy: 0.397 local terms energy: -97.116739 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -155.467812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.467812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.467812 (E_RNA) where: Base-Base interactions energy: -65.344 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.569 local terms energy: -89.555193 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -138.139746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.139746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.139746 (E_RNA) where: Base-Base interactions energy: -55.741 where: short stacking energy: -45.618 Base-Backbone interact. energy: 1.069 local terms energy: -83.467812 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -121.705381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.705381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.705381 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -41.293 Base-Backbone interact. energy: 2.946 local terms energy: -83.559306 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -2.958 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: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -396.649932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.649932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.649932 (E_RNA) where: Base-Base interactions energy: -249.592 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.201 local terms energy: -146.856351 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -382.146803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.146803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.146803 (E_RNA) where: Base-Base interactions energy: -250.664 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.012 local terms energy: -131.470843 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -336.376470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.376470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.376470 (E_RNA) where: Base-Base interactions energy: -217.441 where: short stacking energy: -105.259 Base-Backbone interact. energy: 1.695 local terms energy: -120.629958 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -21.421 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -315.849509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.849509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.849509 (E_RNA) where: Base-Base interactions energy: -193.327 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.235 local terms energy: -122.287395 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -285.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.844227 (E_RNA) where: Base-Base interactions energy: -176.010 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.074 local terms energy: -109.759904 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -164.325390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.325390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.325390 (E_RNA) where: Base-Base interactions energy: -83.402 where: short stacking energy: -75.190 Base-Backbone interact. energy: 1.480 local terms energy: -82.403183 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -184.558249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.558249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.558249 (E_RNA) where: Base-Base interactions energy: -99.120 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.128 local terms energy: -85.309603 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -132.078566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.078566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.078566 (E_RNA) where: Base-Base interactions energy: -59.382 where: short stacking energy: -53.328 Base-Backbone interact. energy: -0.342 local terms energy: -72.354775 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -118.966939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.966939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.966939 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -41.946 Base-Backbone interact. energy: 0.100 local terms energy: -70.171518 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -122.834974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.834974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.834974 (E_RNA) where: Base-Base interactions energy: -47.520 where: short stacking energy: -45.432 Base-Backbone interact. energy: -1.230 local terms energy: -74.084544 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -8.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -396.866970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.866970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.866970 (E_RNA) where: Base-Base interactions energy: -251.336 where: short stacking energy: -141.583 Base-Backbone interact. energy: -0.292 local terms energy: -145.238267 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -371.558149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558149 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -128.725 Base-Backbone interact. energy: 0.009 local terms energy: -135.422861 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -345.085793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.085793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.085793 (E_RNA) where: Base-Base interactions energy: -220.791 where: short stacking energy: -109.240 Base-Backbone interact. energy: 0.817 local terms energy: -125.110907 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -318.925161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.925161 (E_RNA) where: Base-Base interactions energy: -192.902 where: short stacking energy: -110.602 Base-Backbone interact. energy: -1.152 local terms energy: -124.871547 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -286.542058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.542058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542058 (E_RNA) where: Base-Base interactions energy: -183.207 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.551 local terms energy: -102.784404 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -162.876767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.876767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.876767 (E_RNA) where: Base-Base interactions energy: -71.368 where: short stacking energy: -64.651 Base-Backbone interact. energy: 1.127 local terms energy: -92.635949 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -4.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -150.098718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.098718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.098718 (E_RNA) where: Base-Base interactions energy: -60.985 where: short stacking energy: -59.028 Base-Backbone interact. energy: 2.791 local terms energy: -91.905089 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -176.232671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.232671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.232671 (E_RNA) where: Base-Base interactions energy: -83.786 where: short stacking energy: -57.013 Base-Backbone interact. energy: -0.618 local terms energy: -91.828804 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -146.926184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.926184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.926184 (E_RNA) where: Base-Base interactions energy: -60.389 where: short stacking energy: -38.143 Base-Backbone interact. energy: 0.482 local terms energy: -87.018947 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -7.592 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -151.407532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.407532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.407532 (E_RNA) where: Base-Base interactions energy: -77.960 where: short stacking energy: -50.300 Base-Backbone interact. energy: 0.608 local terms energy: -74.055451 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -3.084 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: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -392.158229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.158229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.158229 (E_RNA) where: Base-Base interactions energy: -251.317 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.915 local terms energy: -139.925794 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -387.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.245017 (E_RNA) where: Base-Base interactions energy: -251.497 where: short stacking energy: -133.772 Base-Backbone interact. energy: -0.141 local terms energy: -135.606896 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -347.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.214525 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.031 local terms energy: -127.633449 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -303.957493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.957493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.957493 (E_RNA) where: Base-Base interactions energy: -190.749 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.190 local terms energy: -113.018531 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -286.990709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.990709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.990709 (E_RNA) where: Base-Base interactions energy: -191.007 where: short stacking energy: -97.146 Base-Backbone interact. energy: -0.584 local terms energy: -95.399560 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -225.480330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.480330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.480330 (E_RNA) where: Base-Base interactions energy: -121.984 where: short stacking energy: -82.397 Base-Backbone interact. energy: -0.055 local terms energy: -103.441587 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -174.402105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.402105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.402105 (E_RNA) where: Base-Base interactions energy: -79.860 where: short stacking energy: -71.950 Base-Backbone interact. energy: 0.296 local terms energy: -94.837808 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -187.801599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.801599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.801599 (E_RNA) where: Base-Base interactions energy: -104.151 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.663 local terms energy: -82.988230 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -134.060299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.060299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.060299 (E_RNA) where: Base-Base interactions energy: -58.130 where: short stacking energy: -49.823 Base-Backbone interact. energy: -0.092 local terms energy: -75.837928 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -122.165717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.165717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.165717 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.111 local terms energy: -67.937182 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -5.935 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: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -401.511527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.511527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.511527 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.032 local terms energy: -141.107584 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -385.066260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.066260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.066260 (E_RNA) where: Base-Base interactions energy: -244.646 where: short stacking energy: -125.785 Base-Backbone interact. energy: -0.002 local terms energy: -140.418047 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -315.757519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.757519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.757519 (E_RNA) where: Base-Base interactions energy: -202.949 where: short stacking energy: -116.788 Base-Backbone interact. energy: -0.023 local terms energy: -112.785261 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -316.448717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.448717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.448717 (E_RNA) where: Base-Base interactions energy: -202.005 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.489 local terms energy: -113.954798 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -298.483731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.483731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.483731 (E_RNA) where: Base-Base interactions energy: -185.701 where: short stacking energy: -88.739 Base-Backbone interact. energy: -0.140 local terms energy: -112.642603 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -203.058908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.058908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.058908 (E_RNA) where: Base-Base interactions energy: -102.916 where: short stacking energy: -63.757 Base-Backbone interact. energy: 0.840 local terms energy: -100.983328 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -177.909524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.909524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.909524 (E_RNA) where: Base-Base interactions energy: -88.475 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.643 local terms energy: -88.791644 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -150.968951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.968951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.968951 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -64.007 Base-Backbone interact. energy: -0.271 local terms energy: -80.225142 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -139.176067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.176067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.176067 (E_RNA) where: Base-Base interactions energy: -63.679 where: short stacking energy: -52.164 Base-Backbone interact. energy: 0.100 local terms energy: -75.597105 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -124.455345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.455345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.455345 (E_RNA) where: Base-Base interactions energy: -45.359 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.912 local terms energy: -78.184580 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -394.589565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.589565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589565 (E_RNA) where: Base-Base interactions energy: -257.168 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.380 local terms energy: -137.040759 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -374.055845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.055845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.055845 (E_RNA) where: Base-Base interactions energy: -251.746 where: short stacking energy: -130.567 Base-Backbone interact. energy: -0.120 local terms energy: -122.190607 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -319.090205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.090205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.090205 (E_RNA) where: Base-Base interactions energy: -191.167 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.483 local terms energy: -127.440315 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -337.691559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.691559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.691559 (E_RNA) where: Base-Base interactions energy: -218.809 where: short stacking energy: -109.068 Base-Backbone interact. energy: -0.034 local terms energy: -118.848955 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -313.159983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.159983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.159983 (E_RNA) where: Base-Base interactions energy: -196.509 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.392 local terms energy: -116.259283 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -199.871223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.871223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.871223 (E_RNA) where: Base-Base interactions energy: -103.863 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.435 local terms energy: -95.573392 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -161.381730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.381730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.381730 (E_RNA) where: Base-Base interactions energy: -78.921 where: short stacking energy: -64.634 Base-Backbone interact. energy: -0.339 local terms energy: -82.121866 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -143.558340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.558340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.558340 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -43.285 Base-Backbone interact. energy: 2.100 local terms energy: -88.109346 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.305 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: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -130.464613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.464613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.464613 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.460 local terms energy: -81.405337 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -6.126 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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -133.198372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.198372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.198372 (E_RNA) where: Base-Base interactions energy: -55.235 where: short stacking energy: -42.186 Base-Backbone interact. energy: -0.383 local terms energy: -77.580531 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -379.318262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.318262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.318262 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -129.731 Base-Backbone interact. energy: 0.043 local terms energy: -129.482914 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -392.434175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.434175 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.152 local terms energy: -140.773008 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -38.228 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -310.955910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.955910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.955910 (E_RNA) where: Base-Base interactions energy: -203.324 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.060 local terms energy: -107.572308 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -24.399 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -343.209214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.209214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.209214 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -116.097 Base-Backbone interact. energy: 0.596 local terms energy: -117.577696 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -304.136682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.136682 (E_RNA) where: Base-Base interactions energy: -202.070 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.320 local terms energy: -101.746785 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -239.317413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.317413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.317413 (E_RNA) where: Base-Base interactions energy: -138.597 where: short stacking energy: -82.883 Base-Backbone interact. energy: 3.690 local terms energy: -104.410349 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -17.159 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: 138 Temperature: 1.200000 Total energy: -163.306831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.306831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.306831 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.312 local terms energy: -100.946663 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -173.092159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.092159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.092159 (E_RNA) where: Base-Base interactions energy: -86.766 where: short stacking energy: -51.859 Base-Backbone interact. energy: -0.305 local terms energy: -86.021340 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -129.111194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.111194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.111194 (E_RNA) where: Base-Base interactions energy: -55.889 where: short stacking energy: -55.607 Base-Backbone interact. energy: 1.117 local terms energy: -74.339474 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -125.175962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.175962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.175962 (E_RNA) where: Base-Base interactions energy: -50.975 where: short stacking energy: -31.509 Base-Backbone interact. energy: -0.586 local terms energy: -73.615334 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -389.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.836445 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -136.141 Base-Backbone interact. energy: -0.536 local terms energy: -131.151254 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -35.805 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: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -377.068494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068494 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.132 local terms energy: -127.459036 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -318.827583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.827583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.827583 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -104.861 Base-Backbone interact. energy: -0.055 local terms energy: -126.965493 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -29.849 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: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -322.824838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.824838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.824838 (E_RNA) where: Base-Base interactions energy: -208.935 where: short stacking energy: -102.858 Base-Backbone interact. energy: -1.760 local terms energy: -112.130017 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -315.318292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.318292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.318292 (E_RNA) where: Base-Base interactions energy: -205.764 where: short stacking energy: -102.327 Base-Backbone interact. energy: -0.773 local terms energy: -108.780379 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -219.528613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.528613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.528613 (E_RNA) where: Base-Base interactions energy: -123.973 where: short stacking energy: -67.542 Base-Backbone interact. energy: -0.523 local terms energy: -95.032872 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -7.666 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -202.438190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.438190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438190 (E_RNA) where: Base-Base interactions energy: -112.223 where: short stacking energy: -74.813 Base-Backbone interact. energy: -0.598 local terms energy: -89.616860 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -185.560269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.560269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.560269 (E_RNA) where: Base-Base interactions energy: -86.935 where: short stacking energy: -56.406 Base-Backbone interact. energy: -0.285 local terms energy: -98.340709 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -141.279755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.279755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.279755 (E_RNA) where: Base-Base interactions energy: -50.276 where: short stacking energy: -42.360 Base-Backbone interact. energy: -0.268 local terms energy: -90.736119 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -180.197568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.197568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.197568 (E_RNA) where: Base-Base interactions energy: -94.973 where: short stacking energy: -40.993 Base-Backbone interact. energy: -0.803 local terms energy: -84.422483 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -8.867 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: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -386.932879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.932879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932879 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -129.388 Base-Backbone interact. energy: 0.844 local terms energy: -133.924179 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -388.913988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.913988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.913988 (E_RNA) where: Base-Base interactions energy: -248.349 where: short stacking energy: -135.710 Base-Backbone interact. energy: -1.479 local terms energy: -139.086279 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -41.262 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: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -341.501139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.501139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.501139 (E_RNA) where: Base-Base interactions energy: -221.786 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.308 local terms energy: -119.406944 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -294.247589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.247589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.247589 (E_RNA) where: Base-Base interactions energy: -178.155 where: short stacking energy: -99.279 Base-Backbone interact. energy: -0.703 local terms energy: -115.389790 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -22.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -309.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.719459 (E_RNA) where: Base-Base interactions energy: -194.678 where: short stacking energy: -95.772 Base-Backbone interact. energy: -0.984 local terms energy: -114.057489 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -229.266540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.266540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.266540 (E_RNA) where: Base-Base interactions energy: -120.419 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.723 local terms energy: -108.124028 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -14.286 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: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -192.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.115047 (E_RNA) where: Base-Base interactions energy: -110.158 where: short stacking energy: -70.486 Base-Backbone interact. energy: -0.141 local terms energy: -81.815982 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -9.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -145.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.056604 (E_RNA) where: Base-Base interactions energy: -60.088 where: short stacking energy: -55.671 Base-Backbone interact. energy: 0.085 local terms energy: -85.053218 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -163.748360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.748360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.748360 (E_RNA) where: Base-Base interactions energy: -97.649 where: short stacking energy: -59.516 Base-Backbone interact. energy: -0.245 local terms energy: -65.854903 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -113.588999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.588999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.588999 (E_RNA) where: Base-Base interactions energy: -54.219 where: short stacking energy: -36.076 Base-Backbone interact. energy: -1.213 local terms energy: -58.156841 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -391.816691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.816691 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.115 local terms energy: -139.714496 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -388.547453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.547453 (E_RNA) where: Base-Base interactions energy: -257.506 where: short stacking energy: -139.741 Base-Backbone interact. energy: 0.391 local terms energy: -131.431792 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -347.893436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.893436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.893436 (E_RNA) where: Base-Base interactions energy: -229.010 where: short stacking energy: -116.763 Base-Backbone interact. energy: 1.024 local terms energy: -119.908011 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -320.671736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671736 (E_RNA) where: Base-Base interactions energy: -202.796 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.172 local terms energy: -117.704029 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -281.772431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.772431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.772431 (E_RNA) where: Base-Base interactions energy: -175.192 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.787 local terms energy: -105.793398 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -200.989447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.989447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.989447 (E_RNA) where: Base-Base interactions energy: -98.087 where: short stacking energy: -59.565 Base-Backbone interact. energy: -0.473 local terms energy: -102.429751 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -200.510894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.510894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.510894 (E_RNA) where: Base-Base interactions energy: -116.277 where: short stacking energy: -63.836 Base-Backbone interact. energy: -0.094 local terms energy: -84.139541 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -178.590618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.590618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.590618 (E_RNA) where: Base-Base interactions energy: -104.331 where: short stacking energy: -47.413 Base-Backbone interact. energy: 1.841 local terms energy: -76.100239 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -143.857812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.857812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.857812 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -46.914 Base-Backbone interact. energy: -0.065 local terms energy: -90.356816 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -124.750704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.750704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.750704 (E_RNA) where: Base-Base interactions energy: -52.917 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.234 local terms energy: -71.599553 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -406.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.701709 (E_RNA) where: Base-Base interactions energy: -268.691 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.101 local terms energy: -137.910651 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -384.432431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.432431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.432431 (E_RNA) where: Base-Base interactions energy: -251.744 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.337 local terms energy: -132.351909 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -342.160731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.160731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.160731 (E_RNA) where: Base-Base interactions energy: -220.218 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.693 local terms energy: -121.249837 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -326.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.459111 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -108.025 Base-Backbone interact. energy: -0.283 local terms energy: -122.010469 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -294.771406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.771406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.771406 (E_RNA) where: Base-Base interactions energy: -184.732 where: short stacking energy: -99.558 Base-Backbone interact. energy: 1.452 local terms energy: -111.490885 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -209.780931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.780931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.780931 (E_RNA) where: Base-Base interactions energy: -116.959 where: short stacking energy: -79.359 Base-Backbone interact. energy: -0.621 local terms energy: -92.201064 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -180.722970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.722970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.722970 (E_RNA) where: Base-Base interactions energy: -90.992 where: short stacking energy: -43.241 Base-Backbone interact. energy: -0.569 local terms energy: -89.161624 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -144.630004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.630004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.630004 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -56.104 Base-Backbone interact. energy: 0.219 local terms energy: -80.321932 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -150.871895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.871895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.871895 (E_RNA) where: Base-Base interactions energy: -62.523 where: short stacking energy: -44.092 Base-Backbone interact. energy: -0.453 local terms energy: -87.896309 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -14.990 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -116.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.901600 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.340 local terms energy: -78.338273 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -391.781310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781310 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -137.512 Base-Backbone interact. energy: 0.093 local terms energy: -135.512451 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -388.880065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.880065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.880065 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -129.389 Base-Backbone interact. energy: 0.473 local terms energy: -141.220951 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -354.040332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.040332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040332 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.076 local terms energy: -128.999264 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -295.064968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.064968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.064968 (E_RNA) where: Base-Base interactions energy: -174.150 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.315 local terms energy: -120.599657 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -295.828323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.828323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.828323 (E_RNA) where: Base-Base interactions energy: -186.131 where: short stacking energy: -103.368 Base-Backbone interact. energy: 0.206 local terms energy: -109.903840 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -209.355811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.355811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.355811 (E_RNA) where: Base-Base interactions energy: -111.367 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.138 local terms energy: -97.851083 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -174.548111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.548111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.548111 (E_RNA) where: Base-Base interactions energy: -86.083 where: short stacking energy: -61.687 Base-Backbone interact. energy: 0.169 local terms energy: -88.633621 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -137.361008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.361008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.361008 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -39.484 Base-Backbone interact. energy: -1.102 local terms energy: -92.537578 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -134.725026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.725026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.725026 (E_RNA) where: Base-Base interactions energy: -48.794 where: short stacking energy: -48.794 Base-Backbone interact. energy: -0.333 local terms energy: -85.597927 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -133.249885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.249885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.249885 (E_RNA) where: Base-Base interactions energy: -59.930 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.590 local terms energy: -72.730498 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -410.810847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.810847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.810847 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.212 local terms energy: -150.339723 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -382.203857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.203857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.203857 (E_RNA) where: Base-Base interactions energy: -239.941 where: short stacking energy: -127.822 Base-Backbone interact. energy: -0.242 local terms energy: -142.020941 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -344.084867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.084867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.084867 (E_RNA) where: Base-Base interactions energy: -217.396 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.155 local terms energy: -126.533602 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -285.071076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.071076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.071076 (E_RNA) where: Base-Base interactions energy: -176.303 where: short stacking energy: -84.280 Base-Backbone interact. energy: -0.291 local terms energy: -108.476653 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -16.838 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: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -305.915320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.915320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.915320 (E_RNA) where: Base-Base interactions energy: -177.988 where: short stacking energy: -111.399 Base-Backbone interact. energy: -0.081 local terms energy: -127.847064 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -207.774746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.774746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.774746 (E_RNA) where: Base-Base interactions energy: -120.621 where: short stacking energy: -66.809 Base-Backbone interact. energy: 0.623 local terms energy: -87.776947 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -207.390214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.390214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.390214 (E_RNA) where: Base-Base interactions energy: -115.093 where: short stacking energy: -70.104 Base-Backbone interact. energy: 0.216 local terms energy: -92.512931 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -131.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.662563 (E_RNA) where: Base-Base interactions energy: -44.939 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.228 local terms energy: -86.494644 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -143.268568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.268568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.268568 (E_RNA) where: Base-Base interactions energy: -56.829 where: short stacking energy: -42.461 Base-Backbone interact. energy: -0.243 local terms energy: -86.197172 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.083886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083886 (E_RNA) where: Base-Base interactions energy: -65.036 where: short stacking energy: -37.990 Base-Backbone interact. energy: 1.598 local terms energy: -70.646129 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -402.142594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.142594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.142594 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -138.304 Base-Backbone interact. energy: 2.050 local terms energy: -138.342953 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -384.446270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446270 (E_RNA) where: Base-Base interactions energy: -252.830 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.043 local terms energy: -131.573076 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -347.125908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.125908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.125908 (E_RNA) where: Base-Base interactions energy: -222.461 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.199 local terms energy: -124.465390 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -312.339991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.339991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.339991 (E_RNA) where: Base-Base interactions energy: -190.209 where: short stacking energy: -106.168 Base-Backbone interact. energy: -0.040 local terms energy: -122.090825 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -293.286163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.286163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.286163 (E_RNA) where: Base-Base interactions energy: -180.069 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.300 local terms energy: -112.916213 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -206.166276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.166276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.166276 (E_RNA) where: Base-Base interactions energy: -119.702 where: short stacking energy: -74.278 Base-Backbone interact. energy: 2.051 local terms energy: -88.515570 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -230.225363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.225363 (E_RNA) where: Base-Base interactions energy: -131.877 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.445 local terms energy: -97.903258 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -154.818786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.818786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.818786 (E_RNA) where: Base-Base interactions energy: -64.846 where: short stacking energy: -48.692 Base-Backbone interact. energy: 0.197 local terms energy: -90.170180 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -136.552991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.552991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.552991 (E_RNA) where: Base-Base interactions energy: -57.296 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.247 local terms energy: -79.009948 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -134.195454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.195454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.195454 (E_RNA) where: Base-Base interactions energy: -52.130 where: short stacking energy: -43.854 Base-Backbone interact. energy: 0.362 local terms energy: -82.427262 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -398.133913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.133913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.133913 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -137.614 Base-Backbone interact. energy: -0.411 local terms energy: -140.392357 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -386.220532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.220532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.220532 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -138.016 Base-Backbone interact. energy: -0.201 local terms energy: -134.362262 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -38.665 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: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -346.524365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.524365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.524365 (E_RNA) where: Base-Base interactions energy: -213.431 where: short stacking energy: -119.416 Base-Backbone interact. energy: -0.133 local terms energy: -132.960787 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -301.090893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.090893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.090893 (E_RNA) where: Base-Base interactions energy: -184.151 where: short stacking energy: -90.576 Base-Backbone interact. energy: 0.198 local terms energy: -117.138641 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -301.054711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.054711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.054711 (E_RNA) where: Base-Base interactions energy: -188.272 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.175 local terms energy: -112.607431 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -240.459968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.459968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.459968 (E_RNA) where: Base-Base interactions energy: -130.652 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.430 local terms energy: -109.378117 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -225.767073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.767073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767073 (E_RNA) where: Base-Base interactions energy: -130.313 where: short stacking energy: -81.255 Base-Backbone interact. energy: 0.774 local terms energy: -96.228287 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -152.124179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.124179 (E_RNA) where: Base-Base interactions energy: -57.348 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.115 local terms energy: -94.660540 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -10.273 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: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -125.992502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.992502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.992502 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.164 local terms energy: -80.519263 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -130.443457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.443457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.443457 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -43.789 Base-Backbone interact. energy: 0.173 local terms energy: -79.465750 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -409.000511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.000511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.000511 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -145.339 Base-Backbone interact. energy: -0.302 local terms energy: -144.406046 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -376.422965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.422965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422965 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -127.906 Base-Backbone interact. energy: -1.311 local terms energy: -124.333606 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -353.025500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.025500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.025500 (E_RNA) where: Base-Base interactions energy: -225.232 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.184 local terms energy: -127.609686 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -294.844083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.844083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.844083 (E_RNA) where: Base-Base interactions energy: -179.040 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.104 local terms energy: -115.700871 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -272.626029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.626029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.626029 (E_RNA) where: Base-Base interactions energy: -161.715 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.487 local terms energy: -110.424551 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -243.597393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.597393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.597393 (E_RNA) where: Base-Base interactions energy: -132.590 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.118 local terms energy: -110.889575 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -220.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.298223 (E_RNA) where: Base-Base interactions energy: -121.976 where: short stacking energy: -70.446 Base-Backbone interact. energy: -0.153 local terms energy: -98.169088 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -150.003533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.003533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.003533 (E_RNA) where: Base-Base interactions energy: -61.378 where: short stacking energy: -49.259 Base-Backbone interact. energy: -0.103 local terms energy: -88.522498 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -129.857541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.857541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.857541 (E_RNA) where: Base-Base interactions energy: -47.381 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.219 local terms energy: -82.257266 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -124.219822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.219822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.219822 (E_RNA) where: Base-Base interactions energy: -33.310 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.044 local terms energy: -90.865646 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -384.530215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530215 (E_RNA) where: Base-Base interactions energy: -247.780 where: short stacking energy: -139.784 Base-Backbone interact. energy: 0.720 local terms energy: -137.470783 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -375.681435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.681435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.681435 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -125.052 Base-Backbone interact. energy: 0.360 local terms energy: -126.751822 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -350.819832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.819832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.819832 (E_RNA) where: Base-Base interactions energy: -219.121 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.028 local terms energy: -131.671110 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -298.510106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.510106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.510106 (E_RNA) where: Base-Base interactions energy: -181.810 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.140 local terms energy: -116.560438 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -271.057987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.057987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.057987 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -83.011 Base-Backbone interact. energy: -0.299 local terms energy: -107.833488 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -232.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.767346 (E_RNA) where: Base-Base interactions energy: -135.490 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.561 local terms energy: -96.716115 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -199.889901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.889901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.889901 (E_RNA) where: Base-Base interactions energy: -103.260 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.888 local terms energy: -95.741482 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -147.355881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.355881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.355881 (E_RNA) where: Base-Base interactions energy: -54.980 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.175 local terms energy: -92.200203 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -141.610098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.610098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.610098 (E_RNA) where: Base-Base interactions energy: -64.311 where: short stacking energy: -48.541 Base-Backbone interact. energy: -0.833 local terms energy: -76.465905 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: 4.166 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: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -130.236749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.236749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.236749 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -50.325 Base-Backbone interact. energy: -0.112 local terms energy: -74.359629 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -380.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.976885 (E_RNA) where: Base-Base interactions energy: -240.613 where: short stacking energy: -137.370 Base-Backbone interact. energy: 0.101 local terms energy: -140.464903 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -377.609424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.609424 (E_RNA) where: Base-Base interactions energy: -251.570 where: short stacking energy: -128.137 Base-Backbone interact. energy: -0.141 local terms energy: -125.899043 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -343.882864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.882864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.882864 (E_RNA) where: Base-Base interactions energy: -226.121 where: short stacking energy: -110.016 Base-Backbone interact. energy: -0.242 local terms energy: -117.520448 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -299.929531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.929531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.929531 (E_RNA) where: Base-Base interactions energy: -194.831 where: short stacking energy: -101.773 Base-Backbone interact. energy: -0.036 local terms energy: -105.062208 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -292.177889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.177889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.177889 (E_RNA) where: Base-Base interactions energy: -178.733 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.329 local terms energy: -113.115835 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -235.221774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.221774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.221774 (E_RNA) where: Base-Base interactions energy: -134.894 where: short stacking energy: -82.718 Base-Backbone interact. energy: 0.596 local terms energy: -100.924058 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -220.987471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.987471 (E_RNA) where: Base-Base interactions energy: -125.663 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.076 local terms energy: -95.248300 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -127.773957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.773957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.773957 (E_RNA) where: Base-Base interactions energy: -47.525 where: short stacking energy: -40.947 Base-Backbone interact. energy: 3.281 local terms energy: -83.529750 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: 3.245 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -126.106696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.106696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.106696 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -39.475 Base-Backbone interact. energy: -0.652 local terms energy: -82.907972 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -131.611326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.611326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.611326 (E_RNA) where: Base-Base interactions energy: -50.095 where: short stacking energy: -49.900 Base-Backbone interact. energy: -0.777 local terms energy: -80.738661 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -383.728768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.728768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.728768 (E_RNA) where: Base-Base interactions energy: -236.950 where: short stacking energy: -129.336 Base-Backbone interact. energy: 0.110 local terms energy: -146.887882 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -381.631344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631344 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -134.926 Base-Backbone interact. energy: -0.153 local terms energy: -134.331149 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -338.280435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.280435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.280435 (E_RNA) where: Base-Base interactions energy: -219.379 where: short stacking energy: -105.110 Base-Backbone interact. energy: 0.151 local terms energy: -119.051979 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -302.421754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.421754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.421754 (E_RNA) where: Base-Base interactions energy: -176.782 where: short stacking energy: -100.804 Base-Backbone interact. energy: -0.015 local terms energy: -125.624906 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -283.016275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.016275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.016275 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -91.952 Base-Backbone interact. energy: 1.027 local terms energy: -112.816067 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -228.762800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.762800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.762800 (E_RNA) where: Base-Base interactions energy: -130.486 where: short stacking energy: -89.071 Base-Backbone interact. energy: -0.309 local terms energy: -97.967252 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -207.929531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.929531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.929531 (E_RNA) where: Base-Base interactions energy: -110.971 where: short stacking energy: -67.229 Base-Backbone interact. energy: 0.501 local terms energy: -97.460170 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -140.167322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.167322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.167322 (E_RNA) where: Base-Base interactions energy: -56.229 where: short stacking energy: -53.431 Base-Backbone interact. energy: 0.908 local terms energy: -84.846702 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -146.994036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.994036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.994036 (E_RNA) where: Base-Base interactions energy: -59.438 where: short stacking energy: -40.657 Base-Backbone interact. energy: 0.875 local terms energy: -88.431352 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -127.260522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.260522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.260522 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -47.907 Base-Backbone interact. energy: -0.272 local terms energy: -73.869888 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -373.187443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.187443 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -133.141 Base-Backbone interact. energy: 0.369 local terms energy: -141.414658 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -401.902712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.902712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.902712 (E_RNA) where: Base-Base interactions energy: -267.913 where: short stacking energy: -140.162 Base-Backbone interact. energy: -0.381 local terms energy: -133.608535 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -348.209779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.209779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.209779 (E_RNA) where: Base-Base interactions energy: -237.832 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.445 local terms energy: -109.932260 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -278.014469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.014469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.014469 (E_RNA) where: Base-Base interactions energy: -176.960 where: short stacking energy: -80.071 Base-Backbone interact. energy: -0.391 local terms energy: -100.663191 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -293.065127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.065127 (E_RNA) where: Base-Base interactions energy: -183.752 where: short stacking energy: -100.615 Base-Backbone interact. energy: -0.090 local terms energy: -109.223113 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -224.568749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.568749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.568749 (E_RNA) where: Base-Base interactions energy: -124.259 where: short stacking energy: -71.730 Base-Backbone interact. energy: 2.552 local terms energy: -102.861056 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -244.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.541222 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -64.541 Base-Backbone interact. energy: -1.192 local terms energy: -96.512469 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -168.244866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.244866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.244866 (E_RNA) where: Base-Base interactions energy: -89.429 where: short stacking energy: -63.637 Base-Backbone interact. energy: 4.291 local terms energy: -83.107203 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -133.769665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.769665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.769665 (E_RNA) where: Base-Base interactions energy: -51.382 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.482 local terms energy: -81.905415 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -115.081111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.081111 (E_RNA) where: Base-Base interactions energy: -40.545 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.270 local terms energy: -74.265910 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -393.724740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.724740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.724740 (E_RNA) where: Base-Base interactions energy: -254.521 where: short stacking energy: -137.022 Base-Backbone interact. energy: -0.101 local terms energy: -139.102363 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -363.647269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.647269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.647269 (E_RNA) where: Base-Base interactions energy: -237.020 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.544 local terms energy: -126.083312 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.429 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -340.782384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.782384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.782384 (E_RNA) where: Base-Base interactions energy: -220.163 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.183 local terms energy: -120.436376 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -292.306406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.306406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.306406 (E_RNA) where: Base-Base interactions energy: -174.209 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.037 local terms energy: -118.060133 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -301.756971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756971 (E_RNA) where: Base-Base interactions energy: -191.284 where: short stacking energy: -87.085 Base-Backbone interact. energy: -1.097 local terms energy: -109.375768 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -209.794370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.794370 (E_RNA) where: Base-Base interactions energy: -116.294 where: short stacking energy: -74.257 Base-Backbone interact. energy: -0.248 local terms energy: -93.251925 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -262.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.510221 (E_RNA) where: Base-Base interactions energy: -158.454 where: short stacking energy: -77.182 Base-Backbone interact. energy: -0.217 local terms energy: -103.839753 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -190.433445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.433445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.433445 (E_RNA) where: Base-Base interactions energy: -96.064 where: short stacking energy: -50.108 Base-Backbone interact. energy: -1.043 local terms energy: -93.326816 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -126.243032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.243032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.243032 (E_RNA) where: Base-Base interactions energy: -45.290 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.187 local terms energy: -80.766649 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -125.224471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.224471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.224471 (E_RNA) where: Base-Base interactions energy: -42.677 where: short stacking energy: -34.636 Base-Backbone interact. energy: 1.385 local terms energy: -83.932079 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 2.287 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -395.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599261 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.098 local terms energy: -130.703561 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -39.242 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -344.310552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.310552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.310552 (E_RNA) where: Base-Base interactions energy: -229.472 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.531 local terms energy: -114.307469 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -372.320747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.320747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.320747 (E_RNA) where: Base-Base interactions energy: -239.888 where: short stacking energy: -130.165 Base-Backbone interact. energy: -0.080 local terms energy: -132.353030 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -289.746555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.746555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.746555 (E_RNA) where: Base-Base interactions energy: -172.153 where: short stacking energy: -97.241 Base-Backbone interact. energy: 0.088 local terms energy: -117.681507 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -314.659342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.659342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.659342 (E_RNA) where: Base-Base interactions energy: -191.727 where: short stacking energy: -101.503 Base-Backbone interact. energy: -1.241 local terms energy: -121.690859 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -259.996373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.996373 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -82.240 Base-Backbone interact. energy: -0.295 local terms energy: -95.475783 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -157.479376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.479376 (E_RNA) where: Base-Base interactions energy: -60.134 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.317 local terms energy: -97.028613 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -176.946796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.946796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.946796 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -66.937 Base-Backbone interact. energy: 0.773 local terms energy: -76.191224 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -126.826386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.826386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.826386 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -48.742 Base-Backbone interact. energy: -0.327 local terms energy: -77.757844 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -120.136388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.136388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.136388 (E_RNA) where: Base-Base interactions energy: -42.624 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.113 local terms energy: -77.399304 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -5.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -382.226231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226231 (E_RNA) where: Base-Base interactions energy: -254.341 where: short stacking energy: -131.183 Base-Backbone interact. energy: -0.429 local terms energy: -127.455921 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -355.363746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.363746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.363746 (E_RNA) where: Base-Base interactions energy: -221.637 where: short stacking energy: -103.591 Base-Backbone interact. energy: -0.392 local terms energy: -133.334022 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -362.149558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149558 (E_RNA) where: Base-Base interactions energy: -242.882 where: short stacking energy: -124.636 Base-Backbone interact. energy: 0.468 local terms energy: -119.735015 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -29.136 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: 154 Temperature: 1.050000 Total energy: -297.556452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.556452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.556452 (E_RNA) where: Base-Base interactions energy: -183.401 where: short stacking energy: -105.561 Base-Backbone interact. energy: 0.912 local terms energy: -115.066730 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -311.182524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182524 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.088 local terms energy: -125.344776 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -270.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.196445 (E_RNA) where: Base-Base interactions energy: -163.421 where: short stacking energy: -83.763 Base-Backbone interact. energy: -1.070 local terms energy: -105.704630 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -197.252951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.252951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.252951 (E_RNA) where: Base-Base interactions energy: -101.188 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.149 local terms energy: -95.916649 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -154.308739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.308739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.308739 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -53.178 Base-Backbone interact. energy: 0.402 local terms energy: -87.511390 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -131.043517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.043517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.043517 (E_RNA) where: Base-Base interactions energy: -41.705 where: short stacking energy: -37.239 Base-Backbone interact. energy: -0.369 local terms energy: -88.969884 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -123.397285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.397285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.397285 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -47.717 Base-Backbone interact. energy: -0.701 local terms energy: -70.763068 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -393.402233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.402233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402233 (E_RNA) where: Base-Base interactions energy: -252.368 where: short stacking energy: -139.181 Base-Backbone interact. energy: -0.079 local terms energy: -140.955021 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.840 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: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -388.898529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898529 (E_RNA) where: Base-Base interactions energy: -253.720 where: short stacking energy: -136.494 Base-Backbone interact. energy: -0.185 local terms energy: -134.993149 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.621 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -339.004730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.004730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.004730 (E_RNA) where: Base-Base interactions energy: -225.981 where: short stacking energy: -109.632 Base-Backbone interact. energy: 1.082 local terms energy: -114.105809 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -317.257375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.257375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.257375 (E_RNA) where: Base-Base interactions energy: -195.535 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.292 local terms energy: -121.430400 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -277.806793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.806793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.806793 (E_RNA) where: Base-Base interactions energy: -167.614 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.236 local terms energy: -109.956970 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -271.499619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.499619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.499619 (E_RNA) where: Base-Base interactions energy: -165.430 where: short stacking energy: -88.132 Base-Backbone interact. energy: -0.552 local terms energy: -105.516935 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -186.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.657271 (E_RNA) where: Base-Base interactions energy: -96.041 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.535 local terms energy: -90.080898 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -131.160027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.160027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.160027 (E_RNA) where: Base-Base interactions energy: -54.762 where: short stacking energy: -54.078 Base-Backbone interact. energy: 0.036 local terms energy: -76.433771 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -146.240359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.240359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.240359 (E_RNA) where: Base-Base interactions energy: -64.329 where: short stacking energy: -50.866 Base-Backbone interact. energy: -0.191 local terms energy: -81.720367 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.298 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -131.316125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.316125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.316125 (E_RNA) where: Base-Base interactions energy: -44.395 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.411 local terms energy: -86.510320 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -390.654030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.654030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.654030 (E_RNA) where: Base-Base interactions energy: -252.341 where: short stacking energy: -138.399 Base-Backbone interact. energy: 0.240 local terms energy: -138.553732 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -382.172453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.172453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.172453 (E_RNA) where: Base-Base interactions energy: -248.091 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.271 local terms energy: -133.810943 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -346.124918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.124918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.124918 (E_RNA) where: Base-Base interactions energy: -214.277 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.082 local terms energy: -131.766200 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -275.484481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.484481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.484481 (E_RNA) where: Base-Base interactions energy: -157.346 where: short stacking energy: -88.361 Base-Backbone interact. energy: -0.047 local terms energy: -118.092159 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -276.552663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.552663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.552663 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -90.354 Base-Backbone interact. energy: -0.748 local terms energy: -104.576983 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -19.929 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -278.192613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.192613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.192613 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -95.460 Base-Backbone interact. energy: -1.268 local terms energy: -107.695089 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -181.716407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.716407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.716407 (E_RNA) where: Base-Base interactions energy: -78.066 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.339 local terms energy: -103.311575 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -181.233369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.233369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.233369 (E_RNA) where: Base-Base interactions energy: -90.652 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.074 local terms energy: -90.507997 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -131.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.160293 (E_RNA) where: Base-Base interactions energy: -49.031 where: short stacking energy: -47.405 Base-Backbone interact. energy: -0.515 local terms energy: -81.615114 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -148.804304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.804304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.804304 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.725 local terms energy: -75.941244 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -9.637 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: 157 Temperature: 0.900000 Total energy: -391.875700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.875700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.875700 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -135.040 Base-Backbone interact. energy: -0.072 local terms energy: -139.433788 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -372.433067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.433067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433067 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.245 local terms energy: -125.543366 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -334.334873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.334873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.334873 (E_RNA) where: Base-Base interactions energy: -209.910 where: short stacking energy: -110.944 Base-Backbone interact. energy: 1.090 local terms energy: -125.514776 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -297.080901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.080901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.080901 (E_RNA) where: Base-Base interactions energy: -194.517 where: short stacking energy: -95.168 Base-Backbone interact. energy: -0.720 local terms energy: -101.843733 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -267.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.123913 (E_RNA) where: Base-Base interactions energy: -172.232 where: short stacking energy: -80.106 Base-Backbone interact. energy: 1.110 local terms energy: -96.002036 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -281.712619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.712619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.712619 (E_RNA) where: Base-Base interactions energy: -169.009 where: short stacking energy: -91.301 Base-Backbone interact. energy: -0.528 local terms energy: -112.174823 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -156.292529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.292529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.292529 (E_RNA) where: Base-Base interactions energy: -60.484 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.022 local terms energy: -95.786096 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -155.390477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.390477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.390477 (E_RNA) where: Base-Base interactions energy: -60.597 where: short stacking energy: -51.423 Base-Backbone interact. energy: 0.125 local terms energy: -94.918555 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -12.704 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -139.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.126906 (E_RNA) where: Base-Base interactions energy: -60.090 where: short stacking energy: -35.756 Base-Backbone interact. energy: 0.396 local terms energy: -79.433126 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -0.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -131.895966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.895966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.895966 (E_RNA) where: Base-Base interactions energy: -55.757 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.309 local terms energy: -75.830338 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -380.553836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.553836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.553836 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -133.501 Base-Backbone interact. energy: -0.110 local terms energy: -133.369892 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -36.819 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -395.441891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.441891 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.619 local terms energy: -136.982281 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -40.301 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -342.512089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.512089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.512089 (E_RNA) where: Base-Base interactions energy: -222.255 where: short stacking energy: -130.426 Base-Backbone interact. energy: -0.085 local terms energy: -120.172493 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -300.198549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.198549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.198549 (E_RNA) where: Base-Base interactions energy: -189.215 where: short stacking energy: -104.905 Base-Backbone interact. energy: -1.083 local terms energy: -109.899896 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -299.350630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.350630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.350630 (E_RNA) where: Base-Base interactions energy: -180.953 where: short stacking energy: -102.563 Base-Backbone interact. energy: -0.179 local terms energy: -118.218267 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -27.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -294.151779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.151779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.151779 (E_RNA) where: Base-Base interactions energy: -198.368 where: short stacking energy: -105.860 Base-Backbone interact. energy: -0.209 local terms energy: -95.574714 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -146.842117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.842117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.842117 (E_RNA) where: Base-Base interactions energy: -58.466 where: short stacking energy: -43.983 Base-Backbone interact. energy: -0.082 local terms energy: -88.293742 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -148.253755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.253755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.253755 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.239 local terms energy: -94.091301 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -128.460173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.460173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.460173 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -34.962 Base-Backbone interact. energy: -0.542 local terms energy: -76.628376 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -127.979892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.979892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.979892 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -35.393 Base-Backbone interact. energy: 0.791 local terms energy: -89.596675 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -376.387787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.387787 (E_RNA) where: Base-Base interactions energy: -250.612 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.079 local terms energy: -125.696600 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -383.590510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590510 (E_RNA) where: Base-Base interactions energy: -248.254 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.095 local terms energy: -135.431657 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -331.972715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.972715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.972715 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -118.856 Base-Backbone interact. energy: 0.183 local terms energy: -128.609723 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -297.784779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.784779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.784779 (E_RNA) where: Base-Base interactions energy: -181.014 where: short stacking energy: -103.340 Base-Backbone interact. energy: -0.136 local terms energy: -116.635438 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -289.118182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.118182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.118182 (E_RNA) where: Base-Base interactions energy: -179.977 where: short stacking energy: -89.817 Base-Backbone interact. energy: -0.263 local terms energy: -108.877844 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -286.034936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.034936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.034936 (E_RNA) where: Base-Base interactions energy: -171.705 where: short stacking energy: -81.574 Base-Backbone interact. energy: -0.993 local terms energy: -113.337246 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -159.941335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.941335 (E_RNA) where: Base-Base interactions energy: -61.683 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.169 local terms energy: -98.089266 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -159.363576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.363576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.363576 (E_RNA) where: Base-Base interactions energy: -72.860 where: short stacking energy: -47.055 Base-Backbone interact. energy: -0.466 local terms energy: -86.036975 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -140.628708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.628708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.628708 (E_RNA) where: Base-Base interactions energy: -60.430 where: short stacking energy: -48.917 Base-Backbone interact. energy: -0.607 local terms energy: -79.591800 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -130.759124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.759124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.759124 (E_RNA) where: Base-Base interactions energy: -62.064 where: short stacking energy: -43.372 Base-Backbone interact. energy: -0.398 local terms energy: -68.297161 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -416.927892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.927892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.927892 (E_RNA) where: Base-Base interactions energy: -273.985 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.755 local terms energy: -142.187149 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -369.277251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277251 (E_RNA) where: Base-Base interactions energy: -236.271 where: short stacking energy: -132.349 Base-Backbone interact. energy: 0.126 local terms energy: -133.132225 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -38.385 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -340.755813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.755813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.755813 (E_RNA) where: Base-Base interactions energy: -213.090 where: short stacking energy: -115.882 Base-Backbone interact. energy: -0.061 local terms energy: -127.604778 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -33.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -323.230198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.230198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.230198 (E_RNA) where: Base-Base interactions energy: -200.081 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.054 local terms energy: -123.094913 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -305.054941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.054941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.054941 (E_RNA) where: Base-Base interactions energy: -195.115 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.605 local terms energy: -109.334860 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -266.600794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.600794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.600794 (E_RNA) where: Base-Base interactions energy: -162.041 where: short stacking energy: -73.880 Base-Backbone interact. energy: 1.482 local terms energy: -106.042024 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -171.334549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.334549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.334549 (E_RNA) where: Base-Base interactions energy: -83.373 where: short stacking energy: -65.847 Base-Backbone interact. energy: 0.324 local terms energy: -88.285600 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -157.438563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.438563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.438563 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -54.021 Base-Backbone interact. energy: -0.786 local terms energy: -89.764679 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -139.053289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.053289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.053289 (E_RNA) where: Base-Base interactions energy: -56.974 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.678 local terms energy: -81.400586 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -137.526382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.526382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.526382 (E_RNA) where: Base-Base interactions energy: -48.237 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.715 local terms energy: -88.574803 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -6.470 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -400.516028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.516028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.516028 (E_RNA) where: Base-Base interactions energy: -259.250 where: short stacking energy: -146.993 Base-Backbone interact. energy: -0.583 local terms energy: -140.683332 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -367.449960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.449960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.449960 (E_RNA) where: Base-Base interactions energy: -243.864 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.078 local terms energy: -123.507755 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -336.285377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.285377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.285377 (E_RNA) where: Base-Base interactions energy: -212.023 where: short stacking energy: -107.729 Base-Backbone interact. energy: 0.245 local terms energy: -124.507900 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -334.463615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.463615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.463615 (E_RNA) where: Base-Base interactions energy: -211.949 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.042 local terms energy: -122.472502 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -302.727981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.727981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.727981 (E_RNA) where: Base-Base interactions energy: -179.772 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.096 local terms energy: -122.859783 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -275.422105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.422105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.422105 (E_RNA) where: Base-Base interactions energy: -172.394 where: short stacking energy: -74.537 Base-Backbone interact. energy: -0.496 local terms energy: -102.532027 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -151.133060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.133060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.133060 (E_RNA) where: Base-Base interactions energy: -70.622 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.250 local terms energy: -80.261450 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -139.353167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.353167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.353167 (E_RNA) where: Base-Base interactions energy: -57.457 where: short stacking energy: -53.079 Base-Backbone interact. energy: -0.411 local terms energy: -81.484895 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -127.715744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.715744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.715744 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -29.825 Base-Backbone interact. energy: 1.173 local terms energy: -85.890845 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -132.402817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.402817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.402817 (E_RNA) where: Base-Base interactions energy: -66.145 where: short stacking energy: -49.023 Base-Backbone interact. energy: -0.661 local terms energy: -65.596910 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -382.713070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.713070 (E_RNA) where: Base-Base interactions energy: -264.792 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.055 local terms energy: -117.865878 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -29.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -390.345871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.345871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.345871 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.364 local terms energy: -141.332578 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -348.401801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.401801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.401801 (E_RNA) where: Base-Base interactions energy: -229.724 where: short stacking energy: -114.601 Base-Backbone interact. energy: -0.016 local terms energy: -118.661830 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -315.083538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.083538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.083538 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.340 local terms energy: -111.284987 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -287.487339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.487339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.487339 (E_RNA) where: Base-Base interactions energy: -186.117 where: short stacking energy: -97.129 Base-Backbone interact. energy: -0.172 local terms energy: -101.197573 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -269.275363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.275363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.275363 (E_RNA) where: Base-Base interactions energy: -167.792 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.230 local terms energy: -101.253261 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -139.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.985086 (E_RNA) where: Base-Base interactions energy: -43.527 where: short stacking energy: -42.082 Base-Backbone interact. energy: -0.356 local terms energy: -96.102031 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -141.973914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.973914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.973914 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.550 local terms energy: -87.900774 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -168.847805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847805 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -52.378 Base-Backbone interact. energy: -0.046 local terms energy: -86.001919 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -120.089568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.089568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.089568 (E_RNA) where: Base-Base interactions energy: -45.187 where: short stacking energy: -32.214 Base-Backbone interact. energy: -0.376 local terms energy: -74.526260 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -16.160 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: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -388.314615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.314615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.314615 (E_RNA) where: Base-Base interactions energy: -260.959 where: short stacking energy: -128.900 Base-Backbone interact. energy: -0.838 local terms energy: -126.518149 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -349.266007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.266007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.266007 (E_RNA) where: Base-Base interactions energy: -221.765 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.377 local terms energy: -127.123689 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -365.709546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.709546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.709546 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -119.412 Base-Backbone interact. energy: -0.783 local terms energy: -126.752498 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -353.886753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.886753 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.259 local terms energy: -128.616106 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -291.733205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.733205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.733205 (E_RNA) where: Base-Base interactions energy: -185.917 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.186 local terms energy: -105.629839 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -284.465013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.465013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.465013 (E_RNA) where: Base-Base interactions energy: -174.766 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.136 local terms energy: -109.562943 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -150.351385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.351385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.351385 (E_RNA) where: Base-Base interactions energy: -67.490 where: short stacking energy: -47.224 Base-Backbone interact. energy: -0.654 local terms energy: -82.207477 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -181.980174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.980174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.980174 (E_RNA) where: Base-Base interactions energy: -95.675 where: short stacking energy: -61.540 Base-Backbone interact. energy: 0.268 local terms energy: -86.573595 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -143.092811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.092811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.092811 (E_RNA) where: Base-Base interactions energy: -57.659 where: short stacking energy: -57.659 Base-Backbone interact. energy: -0.182 local terms energy: -85.251704 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -119.279513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.279513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.279513 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.040 local terms energy: -68.038489 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -391.503225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.503225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.503225 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -136.790 Base-Backbone interact. energy: -0.410 local terms energy: -128.232342 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -350.877087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.877087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.877087 (E_RNA) where: Base-Base interactions energy: -230.210 where: short stacking energy: -113.355 Base-Backbone interact. energy: 0.116 local terms energy: -120.782315 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -368.115837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.115837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.115837 (E_RNA) where: Base-Base interactions energy: -242.127 where: short stacking energy: -125.034 Base-Backbone interact. energy: -0.976 local terms energy: -125.012868 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -32.854 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -324.631427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.631427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.631427 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.096 local terms energy: -117.683214 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -280.353610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.353610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.353610 (E_RNA) where: Base-Base interactions energy: -163.646 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.575 local terms energy: -116.132661 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -267.025519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.025519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.025519 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -94.542 Base-Backbone interact. energy: -0.319 local terms energy: -100.163012 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -201.486280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.486280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.486280 (E_RNA) where: Base-Base interactions energy: -104.273 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.757 local terms energy: -96.456413 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -142.561551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.561551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.561551 (E_RNA) where: Base-Base interactions energy: -72.333 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.174 local terms energy: -70.054557 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -138.821360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.821360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.821360 (E_RNA) where: Base-Base interactions energy: -56.201 where: short stacking energy: -56.201 Base-Backbone interact. energy: -0.182 local terms energy: -82.438711 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -8.054 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -129.858113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.858113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.858113 (E_RNA) where: Base-Base interactions energy: -53.535 where: short stacking energy: -39.285 Base-Backbone interact. energy: -0.230 local terms energy: -76.092613 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -383.401783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.401783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.401783 (E_RNA) where: Base-Base interactions energy: -249.131 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.293 local terms energy: -133.977991 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -387.045375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.045375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045375 (E_RNA) where: Base-Base interactions energy: -253.485 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.962 local terms energy: -132.598107 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -345.397607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.397607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.397607 (E_RNA) where: Base-Base interactions energy: -217.626 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.369 local terms energy: -127.402868 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -314.020605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.020605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.020605 (E_RNA) where: Base-Base interactions energy: -184.969 where: short stacking energy: -100.138 Base-Backbone interact. energy: -0.101 local terms energy: -128.950444 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -277.088878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.088878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.088878 (E_RNA) where: Base-Base interactions energy: -166.869 where: short stacking energy: -76.733 Base-Backbone interact. energy: -0.387 local terms energy: -109.832554 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -14.161 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -250.427596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.427596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.427596 (E_RNA) where: Base-Base interactions energy: -154.522 where: short stacking energy: -80.894 Base-Backbone interact. energy: -0.348 local terms energy: -95.557489 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -189.047357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.047357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.047357 (E_RNA) where: Base-Base interactions energy: -97.161 where: short stacking energy: -59.242 Base-Backbone interact. energy: 0.049 local terms energy: -91.934516 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -154.352987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.352987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.352987 (E_RNA) where: Base-Base interactions energy: -62.951 where: short stacking energy: -57.524 Base-Backbone interact. energy: -0.117 local terms energy: -91.285765 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -131.128815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.128815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.128815 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.638 local terms energy: -70.722023 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -132.651696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.651696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.651696 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -39.113 Base-Backbone interact. energy: 2.773 local terms energy: -93.553869 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -379.519599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.519599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.519599 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -124.224 Base-Backbone interact. energy: -0.472 local terms energy: -131.701535 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -386.292646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.292646 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.795 local terms energy: -136.762785 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -351.038017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.038017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.038017 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -118.900 Base-Backbone interact. energy: 0.686 local terms energy: -114.341021 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -320.722316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.722316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.722316 (E_RNA) where: Base-Base interactions energy: -203.209 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.101 local terms energy: -117.412656 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -279.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.580241 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -96.345 Base-Backbone interact. energy: -0.346 local terms energy: -106.243413 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -265.653721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.653721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.653721 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -80.488 Base-Backbone interact. energy: -0.252 local terms energy: -106.520828 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -212.823139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.823139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.823139 (E_RNA) where: Base-Base interactions energy: -111.444 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.197 local terms energy: -101.181546 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -150.335526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.335526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.335526 (E_RNA) where: Base-Base interactions energy: -53.453 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.427 local terms energy: -96.455137 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -134.079353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.079353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.079353 (E_RNA) where: Base-Base interactions energy: -48.454 where: short stacking energy: -46.142 Base-Backbone interact. energy: 2.931 local terms energy: -88.556061 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -5.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -132.528462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.528462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.528462 (E_RNA) where: Base-Base interactions energy: -63.108 where: short stacking energy: -44.843 Base-Backbone interact. energy: -0.815 local terms energy: -68.605591 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -404.419868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.419868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.419868 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.325 local terms energy: -139.524574 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -40.654 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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -388.639058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.639058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.639058 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.305 local terms energy: -138.528953 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -365.500700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500700 (E_RNA) where: Base-Base interactions energy: -238.430 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.365 local terms energy: -126.706507 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -338.001236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.001236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.001236 (E_RNA) where: Base-Base interactions energy: -215.561 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.367 local terms energy: -122.072899 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -300.384717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.384717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.384717 (E_RNA) where: Base-Base interactions energy: -193.186 where: short stacking energy: -118.215 Base-Backbone interact. energy: 0.269 local terms energy: -107.468201 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -268.953164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.953164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.953164 (E_RNA) where: Base-Base interactions energy: -172.177 where: short stacking energy: -90.462 Base-Backbone interact. energy: -0.515 local terms energy: -96.261047 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -198.145024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.145024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.145024 (E_RNA) where: Base-Base interactions energy: -92.208 where: short stacking energy: -56.685 Base-Backbone interact. energy: -0.065 local terms energy: -105.872415 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -134.420433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420433 (E_RNA) where: Base-Base interactions energy: -39.706 where: short stacking energy: -29.739 Base-Backbone interact. energy: 0.411 local terms energy: -95.125932 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -143.182330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.182330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.182330 (E_RNA) where: Base-Base interactions energy: -50.442 where: short stacking energy: -48.277 Base-Backbone interact. energy: -0.043 local terms energy: -92.697788 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -118.843538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.843538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.843538 (E_RNA) where: Base-Base interactions energy: -49.199 where: short stacking energy: -39.083 Base-Backbone interact. energy: 0.063 local terms energy: -69.708228 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -390.209024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.209024 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.056 local terms energy: -136.819168 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -367.138368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.138368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.138368 (E_RNA) where: Base-Base interactions energy: -232.588 where: short stacking energy: -125.063 Base-Backbone interact. energy: -0.220 local terms energy: -134.329975 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -366.047757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.047757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.047757 (E_RNA) where: Base-Base interactions energy: -234.339 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.069 local terms energy: -131.639268 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -318.300782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.300782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.300782 (E_RNA) where: Base-Base interactions energy: -195.963 where: short stacking energy: -101.252 Base-Backbone interact. energy: 1.459 local terms energy: -123.796678 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -296.978622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.978622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.978622 (E_RNA) where: Base-Base interactions energy: -179.553 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.090 local terms energy: -117.335208 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -249.292057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.292057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.292057 (E_RNA) where: Base-Base interactions energy: -154.524 where: short stacking energy: -79.810 Base-Backbone interact. energy: 1.557 local terms energy: -96.324755 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -218.070446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.070446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.070446 (E_RNA) where: Base-Base interactions energy: -111.253 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.780 local terms energy: -106.036963 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -163.894449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.894449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.894449 (E_RNA) where: Base-Base interactions energy: -79.246 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.018 local terms energy: -84.630800 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -14.021 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -137.727790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.727790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.727790 (E_RNA) where: Base-Base interactions energy: -52.582 where: short stacking energy: -48.489 Base-Backbone interact. energy: -0.361 local terms energy: -84.784647 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -129.581342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.581342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.581342 (E_RNA) where: Base-Base interactions energy: -52.223 where: short stacking energy: -47.310 Base-Backbone interact. energy: -0.288 local terms energy: -77.070188 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -10.323 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -374.593455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.593455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.593455 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.009 local terms energy: -138.445300 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -387.256078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.256078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.256078 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -134.963 Base-Backbone interact. energy: -0.201 local terms energy: -135.016751 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -357.722717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.722717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.722717 (E_RNA) where: Base-Base interactions energy: -236.973 where: short stacking energy: -112.053 Base-Backbone interact. energy: -0.060 local terms energy: -120.689278 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -32.107 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -313.931087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.931087 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -104.577 Base-Backbone interact. energy: -1.895 local terms energy: -116.102993 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -317.079496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.079496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.079496 (E_RNA) where: Base-Base interactions energy: -195.197 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.015 local terms energy: -121.868012 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -262.416771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.416771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.416771 (E_RNA) where: Base-Base interactions energy: -162.086 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.327 local terms energy: -100.003433 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -150.346785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.346785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.346785 (E_RNA) where: Base-Base interactions energy: -58.977 where: short stacking energy: -58.223 Base-Backbone interact. energy: 0.226 local terms energy: -91.595404 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -192.099576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.099576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.099576 (E_RNA) where: Base-Base interactions energy: -102.285 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.274 local terms energy: -89.540002 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -137.019474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.019474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.019474 (E_RNA) where: Base-Base interactions energy: -54.993 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.245 local terms energy: -81.780616 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -141.202016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.202016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.202016 (E_RNA) where: Base-Base interactions energy: -59.353 where: short stacking energy: -58.828 Base-Backbone interact. energy: 0.039 local terms energy: -81.888427 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -395.679463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.679463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.679463 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.209 local terms energy: -133.047584 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -372.443098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.443098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.443098 (E_RNA) where: Base-Base interactions energy: -241.590 where: short stacking energy: -127.120 Base-Backbone interact. energy: 0.808 local terms energy: -131.660805 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -326.101078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.101078 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -109.372 Base-Backbone interact. energy: -0.353 local terms energy: -122.441171 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -353.380632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.380632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.380632 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.079 local terms energy: -130.071271 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -313.197474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.197474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.197474 (E_RNA) where: Base-Base interactions energy: -202.824 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.156 local terms energy: -110.217560 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -289.852400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.852400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.852400 (E_RNA) where: Base-Base interactions energy: -188.739 where: short stacking energy: -98.086 Base-Backbone interact. energy: -0.334 local terms energy: -100.779759 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -19.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -200.514014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.514014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.514014 (E_RNA) where: Base-Base interactions energy: -110.344 where: short stacking energy: -66.354 Base-Backbone interact. energy: -0.166 local terms energy: -90.003761 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -180.847763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.847763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.847763 (E_RNA) where: Base-Base interactions energy: -94.871 where: short stacking energy: -63.870 Base-Backbone interact. energy: 0.323 local terms energy: -86.299030 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -10.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -162.091633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.091633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.091633 (E_RNA) where: Base-Base interactions energy: -92.115 where: short stacking energy: -45.357 Base-Backbone interact. energy: 2.473 local terms energy: -72.450167 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.672 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -125.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.490484 (E_RNA) where: Base-Base interactions energy: -44.506 where: short stacking energy: -39.938 Base-Backbone interact. energy: -0.710 local terms energy: -80.274881 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -378.152720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.152720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.152720 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -134.438 Base-Backbone interact. energy: -0.237 local terms energy: -131.028876 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -380.295310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295310 (E_RNA) where: Base-Base interactions energy: -248.129 where: short stacking energy: -131.893 Base-Backbone interact. energy: -1.002 local terms energy: -131.164017 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -318.940903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.940903 (E_RNA) where: Base-Base interactions energy: -192.635 where: short stacking energy: -109.097 Base-Backbone interact. energy: -0.089 local terms energy: -126.217432 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -320.522590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.522590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522590 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -100.758 Base-Backbone interact. energy: -0.703 local terms energy: -118.247692 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -322.955286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.955286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.955286 (E_RNA) where: Base-Base interactions energy: -204.015 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.073 local terms energy: -118.866737 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -264.181604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.181604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.181604 (E_RNA) where: Base-Base interactions energy: -168.438 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.724 local terms energy: -95.019769 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -13.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -229.459514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.459514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.459514 (E_RNA) where: Base-Base interactions energy: -139.645 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.271 local terms energy: -89.543730 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -10.734 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -183.344585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.344585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.344585 (E_RNA) where: Base-Base interactions energy: -92.075 where: short stacking energy: -60.312 Base-Backbone interact. energy: -1.338 local terms energy: -89.931341 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -158.958884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.958884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.958884 (E_RNA) where: Base-Base interactions energy: -87.587 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.420 local terms energy: -70.952670 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.031 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -144.837113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.837113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.837113 (E_RNA) where: Base-Base interactions energy: -74.990 where: short stacking energy: -39.410 Base-Backbone interact. energy: -0.212 local terms energy: -69.634516 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -14.268 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: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -382.302608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.302608 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.082 local terms energy: -134.645777 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -377.776611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.776611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.776611 (E_RNA) where: Base-Base interactions energy: -248.356 where: short stacking energy: -124.211 Base-Backbone interact. energy: -0.308 local terms energy: -129.111783 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -347.466712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.466712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.466712 (E_RNA) where: Base-Base interactions energy: -217.881 where: short stacking energy: -119.423 Base-Backbone interact. energy: -0.339 local terms energy: -129.247322 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -305.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.943882 (E_RNA) where: Base-Base interactions energy: -194.503 where: short stacking energy: -109.899 Base-Backbone interact. energy: 1.700 local terms energy: -113.140835 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -278.442594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.442594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.442594 (E_RNA) where: Base-Base interactions energy: -167.934 where: short stacking energy: -85.410 Base-Backbone interact. energy: 0.321 local terms energy: -110.829152 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -272.934772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.934772 (E_RNA) where: Base-Base interactions energy: -172.248 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.576 local terms energy: -100.111070 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -158.811720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.811720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.811720 (E_RNA) where: Base-Base interactions energy: -57.999 where: short stacking energy: -54.165 Base-Backbone interact. energy: 0.201 local terms energy: -101.013596 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -182.905745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.905745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.905745 (E_RNA) where: Base-Base interactions energy: -107.408 where: short stacking energy: -66.408 Base-Backbone interact. energy: -0.348 local terms energy: -75.149997 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -132.366099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.366099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.366099 (E_RNA) where: Base-Base interactions energy: -56.114 where: short stacking energy: -49.420 Base-Backbone interact. energy: -0.379 local terms energy: -75.873071 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -150.099114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.099114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.099114 (E_RNA) where: Base-Base interactions energy: -87.198 where: short stacking energy: -51.185 Base-Backbone interact. energy: 1.416 local terms energy: -64.317254 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -1.116 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -375.549574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.549574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.549574 (E_RNA) where: Base-Base interactions energy: -245.913 where: short stacking energy: -130.716 Base-Backbone interact. energy: -0.094 local terms energy: -129.542326 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -347.288407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.288407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.288407 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.426 local terms energy: -127.587245 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -382.740240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.740240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.740240 (E_RNA) where: Base-Base interactions energy: -250.378 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.189 local terms energy: -132.173360 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -39.425 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -285.516257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.516257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.516257 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -90.330 Base-Backbone interact. energy: -1.290 local terms energy: -92.580912 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -300.204118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.204118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.204118 (E_RNA) where: Base-Base interactions energy: -183.540 where: short stacking energy: -92.951 Base-Backbone interact. energy: -0.058 local terms energy: -116.605886 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -282.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.877634 (E_RNA) where: Base-Base interactions energy: -178.982 where: short stacking energy: -99.122 Base-Backbone interact. energy: -0.499 local terms energy: -103.396122 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -160.193839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.193839 (E_RNA) where: Base-Base interactions energy: -70.720 where: short stacking energy: -59.859 Base-Backbone interact. energy: -0.045 local terms energy: -89.429770 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -192.214450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.214450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.214450 (E_RNA) where: Base-Base interactions energy: -103.156 where: short stacking energy: -74.225 Base-Backbone interact. energy: -0.621 local terms energy: -88.437259 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -147.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.853172 (E_RNA) where: Base-Base interactions energy: -74.266 where: short stacking energy: -38.964 Base-Backbone interact. energy: -0.424 local terms energy: -73.162728 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: 5.291 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -126.636497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.636497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636497 (E_RNA) where: Base-Base interactions energy: -46.346 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.175 local terms energy: -80.116120 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -380.102989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.102989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.102989 (E_RNA) where: Base-Base interactions energy: -242.950 where: short stacking energy: -130.481 Base-Backbone interact. energy: -0.692 local terms energy: -136.460130 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -36.602 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: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -346.795361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.795361 (E_RNA) where: Base-Base interactions energy: -205.435 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.242 local terms energy: -141.118694 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -371.446089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.446089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.446089 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -128.571 Base-Backbone interact. energy: -0.851 local terms energy: -118.133923 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -304.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.531969 (E_RNA) where: Base-Base interactions energy: -212.194 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.199 local terms energy: -92.138799 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -13.237 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -303.824303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.824303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.824303 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -88.830 Base-Backbone interact. energy: 0.121 local terms energy: -116.824400 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -273.668421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.668421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.668421 (E_RNA) where: Base-Base interactions energy: -184.001 where: short stacking energy: -85.549 Base-Backbone interact. energy: 1.459 local terms energy: -91.126246 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -9.935 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -146.219755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.219755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.219755 (E_RNA) where: Base-Base interactions energy: -60.846 where: short stacking energy: -47.287 Base-Backbone interact. energy: 0.356 local terms energy: -85.728879 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -148.118905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.118905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.118905 (E_RNA) where: Base-Base interactions energy: -67.447 where: short stacking energy: -66.711 Base-Backbone interact. energy: -0.289 local terms energy: -80.382973 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -128.754201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.754201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.754201 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.255 local terms energy: -85.572348 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -124.591454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.591454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.591454 (E_RNA) where: Base-Base interactions energy: -49.954 where: short stacking energy: -29.460 Base-Backbone interact. energy: 0.851 local terms energy: -75.488557 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -369.437916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437916 (E_RNA) where: Base-Base interactions energy: -249.300 where: short stacking energy: -129.837 Base-Backbone interact. energy: 0.039 local terms energy: -120.176377 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -377.129052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.129052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129052 (E_RNA) where: Base-Base interactions energy: -239.212 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.402 local terms energy: -137.515084 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.978 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -345.295232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.295232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.295232 (E_RNA) where: Base-Base interactions energy: -224.989 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.345 local terms energy: -119.961140 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -295.929369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.929369 (E_RNA) where: Base-Base interactions energy: -193.005 where: short stacking energy: -83.256 Base-Backbone interact. energy: -0.536 local terms energy: -102.388362 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -271.492060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.492060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.492060 (E_RNA) where: Base-Base interactions energy: -167.938 where: short stacking energy: -71.567 Base-Backbone interact. energy: -0.910 local terms energy: -102.643779 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -244.448191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.448191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.448191 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.355 local terms energy: -93.883903 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -152.091075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.091075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.091075 (E_RNA) where: Base-Base interactions energy: -57.896 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.994 local terms energy: -93.200915 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -140.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.276314 (E_RNA) where: Base-Base interactions energy: -57.275 where: short stacking energy: -53.897 Base-Backbone interact. energy: -1.142 local terms energy: -81.858705 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -2.946 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -135.243626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.243626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.243626 (E_RNA) where: Base-Base interactions energy: -63.342 where: short stacking energy: -53.295 Base-Backbone interact. energy: -0.397 local terms energy: -71.505002 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -114.204525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.204525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.204525 (E_RNA) where: Base-Base interactions energy: -38.634 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.876 local terms energy: -74.695014 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -383.238379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238379 (E_RNA) where: Base-Base interactions energy: -249.393 where: short stacking energy: -125.347 Base-Backbone interact. energy: -1.819 local terms energy: -132.025781 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -354.473978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.473978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.473978 (E_RNA) where: Base-Base interactions energy: -225.273 where: short stacking energy: -120.248 Base-Backbone interact. energy: -0.077 local terms energy: -129.123698 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -339.452101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.452101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.452101 (E_RNA) where: Base-Base interactions energy: -220.940 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.242 local terms energy: -118.270432 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -31.795 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: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -286.246982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.246982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.246982 (E_RNA) where: Base-Base interactions energy: -169.954 where: short stacking energy: -87.934 Base-Backbone interact. energy: -0.496 local terms energy: -115.796562 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -22.609 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: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -265.160256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.160256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.160256 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -90.057 Base-Backbone interact. energy: 1.589 local terms energy: -110.280537 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -271.586661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.586661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.586661 (E_RNA) where: Base-Base interactions energy: -168.978 where: short stacking energy: -88.234 Base-Backbone interact. energy: 1.750 local terms energy: -104.358824 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -185.131993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.131993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.131993 (E_RNA) where: Base-Base interactions energy: -97.413 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.539 local terms energy: -87.180050 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -158.045581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.045581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.045581 (E_RNA) where: Base-Base interactions energy: -72.016 where: short stacking energy: -48.573 Base-Backbone interact. energy: -0.289 local terms energy: -85.740445 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -137.640243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.640243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.640243 (E_RNA) where: Base-Base interactions energy: -51.011 where: short stacking energy: -50.500 Base-Backbone interact. energy: -0.657 local terms energy: -85.973078 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -122.009499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.009499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.009499 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.352 local terms energy: -80.780235 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.846 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: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -383.165978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.165978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.165978 (E_RNA) where: Base-Base interactions energy: -250.792 where: short stacking energy: -128.025 Base-Backbone interact. energy: -0.118 local terms energy: -132.255837 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -360.674868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.674868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.674868 (E_RNA) where: Base-Base interactions energy: -231.575 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.022 local terms energy: -129.078234 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -359.591259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591259 (E_RNA) where: Base-Base interactions energy: -228.139 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.406 local terms energy: -131.046514 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -292.796597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.796597 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -99.774 Base-Backbone interact. energy: -0.162 local terms energy: -115.227172 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -252.161160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.161160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.161160 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -75.178 Base-Backbone interact. energy: -0.159 local terms energy: -106.983079 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -283.732886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.732886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.732886 (E_RNA) where: Base-Base interactions energy: -172.150 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.027 local terms energy: -111.555655 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -199.823535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.823535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.823535 (E_RNA) where: Base-Base interactions energy: -93.453 where: short stacking energy: -62.430 Base-Backbone interact. energy: -0.378 local terms energy: -105.992963 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -143.984788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.984788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.984788 (E_RNA) where: Base-Base interactions energy: -62.124 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.180 local terms energy: -81.680982 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: 4.087 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -159.710814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.710814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.710814 (E_RNA) where: Base-Base interactions energy: -75.077 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.328 local terms energy: -84.305870 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -0.551 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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -134.402224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.402224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.402224 (E_RNA) where: Base-Base interactions energy: -63.756 where: short stacking energy: -18.783 Base-Backbone interact. energy: -0.304 local terms energy: -70.342521 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -9.913 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: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -394.926034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926034 (E_RNA) where: Base-Base interactions energy: -248.708 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.043 local terms energy: -146.175650 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -347.011183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011183 (E_RNA) where: Base-Base interactions energy: -221.947 where: short stacking energy: -121.386 Base-Backbone interact. energy: -0.013 local terms energy: -125.051446 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -360.507388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.507388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.507388 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -136.111 Base-Backbone interact. energy: 3.019 local terms energy: -133.579381 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -304.471812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.471812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.471812 (E_RNA) where: Base-Base interactions energy: -175.185 where: short stacking energy: -101.385 Base-Backbone interact. energy: 0.089 local terms energy: -129.376249 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -301.250769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.250769 (E_RNA) where: Base-Base interactions energy: -185.017 where: short stacking energy: -108.559 Base-Backbone interact. energy: -0.784 local terms energy: -115.450053 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -247.110801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.110801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.110801 (E_RNA) where: Base-Base interactions energy: -133.539 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.581 local terms energy: -112.990789 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -22.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -219.800618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.800618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.800618 (E_RNA) where: Base-Base interactions energy: -112.899 where: short stacking energy: -82.075 Base-Backbone interact. energy: -1.030 local terms energy: -105.871465 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -149.734896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.734896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.734896 (E_RNA) where: Base-Base interactions energy: -66.801 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.212 local terms energy: -82.722239 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -127.441669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.441669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.441669 (E_RNA) where: Base-Base interactions energy: -41.281 where: short stacking energy: -40.954 Base-Backbone interact. energy: -1.497 local terms energy: -84.663128 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -143.379732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.379732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.379732 (E_RNA) where: Base-Base interactions energy: -57.971 where: short stacking energy: -32.231 Base-Backbone interact. energy: -0.594 local terms energy: -84.814341 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -378.407389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.407389 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.990 local terms energy: -138.261641 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -367.344502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344502 (E_RNA) where: Base-Base interactions energy: -234.901 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.102 local terms energy: -132.341490 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -362.031850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.031850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.031850 (E_RNA) where: Base-Base interactions energy: -235.561 where: short stacking energy: -139.750 Base-Backbone interact. energy: -0.103 local terms energy: -126.367990 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -310.244177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.244177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.244177 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -99.172 Base-Backbone interact. energy: -0.493 local terms energy: -101.255849 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -267.464125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.464125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.464125 (E_RNA) where: Base-Base interactions energy: -157.901 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.500 local terms energy: -109.062570 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -195.228503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.228503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.228503 (E_RNA) where: Base-Base interactions energy: -93.510 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.286 local terms energy: -101.432759 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -216.473078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.473078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.473078 (E_RNA) where: Base-Base interactions energy: -117.882 where: short stacking energy: -69.406 Base-Backbone interact. energy: -0.028 local terms energy: -98.562712 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -159.749816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.749816 (E_RNA) where: Base-Base interactions energy: -85.315 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.331 local terms energy: -74.103471 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -136.435993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.435993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.435993 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -51.960 Base-Backbone interact. energy: 0.240 local terms energy: -84.716312 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -129.796002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.796002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.796002 (E_RNA) where: Base-Base interactions energy: -41.910 where: short stacking energy: -37.218 Base-Backbone interact. energy: 0.019 local terms energy: -87.904215 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -2.645 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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -391.989828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.989828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.989828 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.156 local terms energy: -133.589133 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -367.338094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.338094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.338094 (E_RNA) where: Base-Base interactions energy: -242.738 where: short stacking energy: -136.762 Base-Backbone interact. energy: 0.756 local terms energy: -125.355827 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.936 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -315.035140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035140 (E_RNA) where: Base-Base interactions energy: -195.473 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.740 local terms energy: -118.822400 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -341.236940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.236940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.236940 (E_RNA) where: Base-Base interactions energy: -210.121 where: short stacking energy: -116.441 Base-Backbone interact. energy: -0.119 local terms energy: -130.996398 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -286.165481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.165481 (E_RNA) where: Base-Base interactions energy: -167.306 where: short stacking energy: -97.026 Base-Backbone interact. energy: 0.097 local terms energy: -118.956402 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -166.968427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.968427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.968427 (E_RNA) where: Base-Base interactions energy: -78.879 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.179 local terms energy: -87.910492 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -9.528 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: 180 Temperature: 1.200000 Total energy: -204.518804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.518804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.518804 (E_RNA) where: Base-Base interactions energy: -103.811 where: short stacking energy: -61.308 Base-Backbone interact. energy: 1.070 local terms energy: -101.778095 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -18.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -144.380419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.380419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.380419 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.097 local terms energy: -91.319615 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -135.563886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.563886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.563886 (E_RNA) where: Base-Base interactions energy: -57.137 where: short stacking energy: -57.437 Base-Backbone interact. energy: 0.374 local terms energy: -78.800944 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -113.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.572815 (E_RNA) where: Base-Base interactions energy: -35.169 where: short stacking energy: -33.182 Base-Backbone interact. energy: -0.408 local terms energy: -77.995450 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -397.872328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872328 (E_RNA) where: Base-Base interactions energy: -262.658 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.122 local terms energy: -135.092576 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -364.693053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.693053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.693053 (E_RNA) where: Base-Base interactions energy: -227.998 where: short stacking energy: -123.296 Base-Backbone interact. energy: 0.109 local terms energy: -136.804656 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -311.698516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.698516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.698516 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.926 local terms energy: -105.046342 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -325.127614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.127614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.127614 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.235 local terms energy: -122.722966 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -283.044407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.044407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.044407 (E_RNA) where: Base-Base interactions energy: -173.680 where: short stacking energy: -92.896 Base-Backbone interact. energy: -1.514 local terms energy: -107.850489 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -220.148622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.148622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.148622 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -76.822 Base-Backbone interact. energy: -0.473 local terms energy: -105.575844 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -144.327738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.327738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.327738 (E_RNA) where: Base-Base interactions energy: -56.631 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.122 local terms energy: -87.574396 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -161.267942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.267942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.267942 (E_RNA) where: Base-Base interactions energy: -76.567 where: short stacking energy: -49.375 Base-Backbone interact. energy: 0.844 local terms energy: -85.545408 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -2.583 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: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -135.013729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.013729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.013729 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -47.244 Base-Backbone interact. energy: 0.518 local terms energy: -72.779393 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -129.730244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.730244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.730244 (E_RNA) where: Base-Base interactions energy: -57.121 where: short stacking energy: -33.613 Base-Backbone interact. energy: 0.517 local terms energy: -73.126391 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -379.203119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203119 (E_RNA) where: Base-Base interactions energy: -255.027 where: short stacking energy: -127.295 Base-Backbone interact. energy: -0.148 local terms energy: -124.028227 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -364.659071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.659071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659071 (E_RNA) where: Base-Base interactions energy: -231.791 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.149 local terms energy: -132.719042 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -355.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.810750 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.150 local terms energy: -130.238143 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -311.530361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.530361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.530361 (E_RNA) where: Base-Base interactions energy: -190.633 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.345 local terms energy: -120.552791 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -278.428300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.428300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.428300 (E_RNA) where: Base-Base interactions energy: -171.394 where: short stacking energy: -94.032 Base-Backbone interact. energy: -0.767 local terms energy: -106.267433 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -25.300 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -247.103273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.103273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.103273 (E_RNA) where: Base-Base interactions energy: -154.737 where: short stacking energy: -83.419 Base-Backbone interact. energy: 0.629 local terms energy: -92.995183 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -18.947 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: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -175.954203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.954203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.954203 (E_RNA) where: Base-Base interactions energy: -68.581 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.127 local terms energy: -107.246707 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -24.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -141.598855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.598855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.598855 (E_RNA) where: Base-Base interactions energy: -60.400 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.280 local terms energy: -80.918241 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -134.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.712364 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -40.127 Base-Backbone interact. energy: -0.800 local terms energy: -83.634431 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -124.144416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.144416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.144416 (E_RNA) where: Base-Base interactions energy: -56.332 where: short stacking energy: -36.465 Base-Backbone interact. energy: -1.616 local terms energy: -66.196281 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -379.762794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.762794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.762794 (E_RNA) where: Base-Base interactions energy: -252.616 where: short stacking energy: -135.935 Base-Backbone interact. energy: -0.149 local terms energy: -126.997690 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -366.294487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.294487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.294487 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -132.488 Base-Backbone interact. energy: 0.229 local terms energy: -133.067080 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -345.450205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.450205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.450205 (E_RNA) where: Base-Base interactions energy: -225.028 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.114 local terms energy: -120.307568 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -281.557006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.557006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.557006 (E_RNA) where: Base-Base interactions energy: -166.497 where: short stacking energy: -89.335 Base-Backbone interact. energy: -0.605 local terms energy: -114.455754 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -281.648706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.648706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.648706 (E_RNA) where: Base-Base interactions energy: -179.480 where: short stacking energy: -92.563 Base-Backbone interact. energy: -1.916 local terms energy: -100.252410 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -268.956957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.956957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.956957 (E_RNA) where: Base-Base interactions energy: -164.690 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.497 local terms energy: -103.769487 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -164.590223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.590223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.590223 (E_RNA) where: Base-Base interactions energy: -65.273 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.131 local terms energy: -99.185835 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -143.547713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.547713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.547713 (E_RNA) where: Base-Base interactions energy: -57.432 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.159 local terms energy: -85.956551 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -157.641232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.641232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.641232 (E_RNA) where: Base-Base interactions energy: -72.027 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.830 local terms energy: -84.783895 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -118.608161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.608161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.608161 (E_RNA) where: Base-Base interactions energy: -54.122 where: short stacking energy: -32.341 Base-Backbone interact. energy: -0.854 local terms energy: -63.632146 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: 7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -370.498312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.498312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.498312 (E_RNA) where: Base-Base interactions energy: -229.947 where: short stacking energy: -123.153 Base-Backbone interact. energy: -0.306 local terms energy: -140.245074 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -364.826643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.826643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.826643 (E_RNA) where: Base-Base interactions energy: -231.416 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.201 local terms energy: -133.209106 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -345.957523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.957523 (E_RNA) where: Base-Base interactions energy: -223.708 where: short stacking energy: -120.708 Base-Backbone interact. energy: -0.264 local terms energy: -121.985940 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -308.266859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.266859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.266859 (E_RNA) where: Base-Base interactions energy: -194.951 where: short stacking energy: -119.227 Base-Backbone interact. energy: -0.006 local terms energy: -113.310446 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -300.907573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.907573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.907573 (E_RNA) where: Base-Base interactions energy: -181.934 where: short stacking energy: -86.276 Base-Backbone interact. energy: -0.427 local terms energy: -118.545908 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -291.045008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.045008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.045008 (E_RNA) where: Base-Base interactions energy: -183.317 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.211 local terms energy: -107.517546 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -154.750130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.750130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.750130 (E_RNA) where: Base-Base interactions energy: -63.611 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.230 local terms energy: -90.909193 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -139.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.698849 (E_RNA) where: Base-Base interactions energy: -58.503 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.335 local terms energy: -80.860911 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -14.199 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: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -146.470090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.470090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.470090 (E_RNA) where: Base-Base interactions energy: -71.187 where: short stacking energy: -51.075 Base-Backbone interact. energy: -0.046 local terms energy: -75.236663 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -10.849 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -175.862934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.862934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.862934 (E_RNA) where: Base-Base interactions energy: -100.854 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.328 local terms energy: -74.680103 where: bonds (distance) C4'-P energy: -8.562 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -374.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.890383 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.483 local terms energy: -136.937185 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -373.858333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.858333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.858333 (E_RNA) where: Base-Base interactions energy: -247.804 where: short stacking energy: -126.319 Base-Backbone interact. energy: -0.742 local terms energy: -125.312329 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -348.557301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557301 (E_RNA) where: Base-Base interactions energy: -221.824 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.374 local terms energy: -126.360001 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -308.254530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.254530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.254530 (E_RNA) where: Base-Base interactions energy: -199.018 where: short stacking energy: -89.636 Base-Backbone interact. energy: -1.587 local terms energy: -107.649298 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -281.242154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.242154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.242154 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.386 local terms energy: -106.313922 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -283.450925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.450925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.450925 (E_RNA) where: Base-Base interactions energy: -182.934 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.133 local terms energy: -100.384400 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -166.032057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.032057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.032057 (E_RNA) where: Base-Base interactions energy: -75.238 where: short stacking energy: -56.322 Base-Backbone interact. energy: -0.165 local terms energy: -90.629181 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -160.469346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.469346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.469346 (E_RNA) where: Base-Base interactions energy: -73.371 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.521 local terms energy: -86.577414 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -153.580877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.580877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.580877 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -44.393 Base-Backbone interact. energy: 0.453 local terms energy: -82.565331 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -19.208 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -135.738308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.738308 (E_RNA) where: Base-Base interactions energy: -54.696 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.148 local terms energy: -80.894293 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -377.999419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.999419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.999419 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.429 local terms energy: -131.085281 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -351.965452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.965452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.965452 (E_RNA) where: Base-Base interactions energy: -224.332 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.077 local terms energy: -127.557038 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -354.522572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.522572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.522572 (E_RNA) where: Base-Base interactions energy: -219.928 where: short stacking energy: -123.916 Base-Backbone interact. energy: -0.102 local terms energy: -134.492099 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -310.262599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.262599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.262599 (E_RNA) where: Base-Base interactions energy: -199.392 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.381 local terms energy: -110.490009 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.170 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: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -292.388554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.388554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.388554 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -96.476 Base-Backbone interact. energy: -1.119 local terms energy: -107.627058 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -23.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -280.014329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.014329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.014329 (E_RNA) where: Base-Base interactions energy: -175.556 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.223 local terms energy: -104.235181 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -148.705982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.705982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.705982 (E_RNA) where: Base-Base interactions energy: -76.237 where: short stacking energy: -42.866 Base-Backbone interact. energy: 2.031 local terms energy: -74.500010 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -142.244168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.244168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.244168 (E_RNA) where: Base-Base interactions energy: -63.994 where: short stacking energy: -56.187 Base-Backbone interact. energy: -0.278 local terms energy: -77.972159 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: 0.023 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -145.624013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.624013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.624013 (E_RNA) where: Base-Base interactions energy: -54.282 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.500 local terms energy: -90.841279 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -0.518 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -120.988551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.988551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.988551 (E_RNA) where: Base-Base interactions energy: -46.140 where: short stacking energy: -46.140 Base-Backbone interact. energy: 0.201 local terms energy: -75.049916 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -4.022 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: 187 Temperature: 0.900000 Total energy: -387.298151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298151 (E_RNA) where: Base-Base interactions energy: -250.578 where: short stacking energy: -131.515 Base-Backbone interact. energy: -0.066 local terms energy: -136.653732 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -361.025721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.025721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.025721 (E_RNA) where: Base-Base interactions energy: -223.754 where: short stacking energy: -121.249 Base-Backbone interact. energy: 0.404 local terms energy: -137.676046 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -334.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.741684 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.258 local terms energy: -128.757187 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -313.670483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.670483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.670483 (E_RNA) where: Base-Base interactions energy: -207.125 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.388 local terms energy: -106.156935 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -282.255540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.255540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.255540 (E_RNA) where: Base-Base interactions energy: -165.522 where: short stacking energy: -98.369 Base-Backbone interact. energy: -0.158 local terms energy: -116.574986 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -262.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.526501 (E_RNA) where: Base-Base interactions energy: -160.245 where: short stacking energy: -74.215 Base-Backbone interact. energy: -1.406 local terms energy: -100.875802 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -203.618708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.618708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.618708 (E_RNA) where: Base-Base interactions energy: -114.687 where: short stacking energy: -71.849 Base-Backbone interact. energy: 0.174 local terms energy: -89.106394 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -136.633833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.633833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.633833 (E_RNA) where: Base-Base interactions energy: -51.204 where: short stacking energy: -46.241 Base-Backbone interact. energy: -0.594 local terms energy: -84.835425 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.932711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.932711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.932711 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -44.231 Base-Backbone interact. energy: -0.487 local terms energy: -86.713777 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -145.384013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.384013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.384013 (E_RNA) where: Base-Base interactions energy: -76.985 where: short stacking energy: -44.971 Base-Backbone interact. energy: -0.134 local terms energy: -68.264360 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -7.554 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -366.555732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.555732 (E_RNA) where: Base-Base interactions energy: -229.005 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.778 local terms energy: -136.772953 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -381.691230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.691230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.691230 (E_RNA) where: Base-Base interactions energy: -248.737 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.101 local terms energy: -132.853585 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -342.393361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.393361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.393361 (E_RNA) where: Base-Base interactions energy: -226.190 where: short stacking energy: -118.223 Base-Backbone interact. energy: -1.542 local terms energy: -114.661407 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -321.288974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.288974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.288974 (E_RNA) where: Base-Base interactions energy: -210.036 where: short stacking energy: -108.156 Base-Backbone interact. energy: 0.324 local terms energy: -111.577598 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -273.524185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.524185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.524185 (E_RNA) where: Base-Base interactions energy: -172.064 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.419 local terms energy: -101.041803 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -280.849301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.849301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.849301 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -93.906 Base-Backbone interact. energy: -0.434 local terms energy: -101.738074 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -200.507004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.507004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.507004 (E_RNA) where: Base-Base interactions energy: -106.416 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.386 local terms energy: -93.705313 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -163.991026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.991026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.991026 (E_RNA) where: Base-Base interactions energy: -77.870 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.428 local terms energy: -85.692839 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -6.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -143.926346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.926346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.926346 (E_RNA) where: Base-Base interactions energy: -59.476 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.066 local terms energy: -84.384110 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -129.720976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.720976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.720976 (E_RNA) where: Base-Base interactions energy: -49.936 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.252 local terms energy: -79.533123 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -380.779013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.779013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.779013 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.086 local terms energy: -141.348269 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -371.172141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.172141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.172141 (E_RNA) where: Base-Base interactions energy: -242.310 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.118 local terms energy: -128.743771 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -320.724589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.724589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.724589 (E_RNA) where: Base-Base interactions energy: -195.788 where: short stacking energy: -104.229 Base-Backbone interact. energy: -1.858 local terms energy: -123.078299 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -307.828976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.828976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.828976 (E_RNA) where: Base-Base interactions energy: -199.594 where: short stacking energy: -89.190 Base-Backbone interact. energy: -0.521 local terms energy: -107.714829 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -289.940553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.940553 (E_RNA) where: Base-Base interactions energy: -177.982 where: short stacking energy: -80.951 Base-Backbone interact. energy: -0.076 local terms energy: -111.882524 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -268.351935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.351935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.351935 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.709 local terms energy: -103.724513 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -224.145678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.145678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145678 (E_RNA) where: Base-Base interactions energy: -122.901 where: short stacking energy: -69.323 Base-Backbone interact. energy: 0.973 local terms energy: -102.217783 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -162.218528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.218528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.218528 (E_RNA) where: Base-Base interactions energy: -74.393 where: short stacking energy: -57.755 Base-Backbone interact. energy: -0.032 local terms energy: -87.793410 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -10.754 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: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -142.252944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.252944 (E_RNA) where: Base-Base interactions energy: -64.306 where: short stacking energy: -61.715 Base-Backbone interact. energy: 3.554 local terms energy: -81.500815 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -132.349734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.349734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.349734 (E_RNA) where: Base-Base interactions energy: -50.098 where: short stacking energy: -42.708 Base-Backbone interact. energy: -0.145 local terms energy: -82.106427 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -377.533657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.533657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.533657 (E_RNA) where: Base-Base interactions energy: -248.087 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.023 local terms energy: -129.423948 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -366.859781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.859781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.859781 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.142 local terms energy: -135.798350 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -331.582934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.582934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.582934 (E_RNA) where: Base-Base interactions energy: -216.617 where: short stacking energy: -116.163 Base-Backbone interact. energy: -0.712 local terms energy: -114.253905 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -294.186863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.186863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.186863 (E_RNA) where: Base-Base interactions energy: -187.230 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.329 local terms energy: -106.627922 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -319.748908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.748908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.748908 (E_RNA) where: Base-Base interactions energy: -195.830 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.423 local terms energy: -123.495957 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -274.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.015930 (E_RNA) where: Base-Base interactions energy: -163.818 where: short stacking energy: -83.679 Base-Backbone interact. energy: -1.051 local terms energy: -109.146550 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -20.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -209.456312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.456312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.456312 (E_RNA) where: Base-Base interactions energy: -121.114 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.799 local terms energy: -87.543247 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -140.735814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.735814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.735814 (E_RNA) where: Base-Base interactions energy: -53.729 where: short stacking energy: -48.923 Base-Backbone interact. energy: -0.113 local terms energy: -86.893365 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -12.059 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -132.162673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.162673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.162673 (E_RNA) where: Base-Base interactions energy: -59.258 where: short stacking energy: -50.563 Base-Backbone interact. energy: -1.036 local terms energy: -71.867949 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -117.074232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.074232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.074232 (E_RNA) where: Base-Base interactions energy: -36.298 where: short stacking energy: -32.801 Base-Backbone interact. energy: 1.613 local terms energy: -82.389102 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: 2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -376.925278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.925278 (E_RNA) where: Base-Base interactions energy: -240.930 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.110 local terms energy: -135.885969 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -362.268621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.268621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.268621 (E_RNA) where: Base-Base interactions energy: -230.844 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.010 local terms energy: -131.414701 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -314.006844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.006844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.006844 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.968 local terms energy: -112.427916 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -327.935060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.935060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.935060 (E_RNA) where: Base-Base interactions energy: -206.126 where: short stacking energy: -104.456 Base-Backbone interact. energy: 0.016 local terms energy: -121.825782 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -298.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.974051 (E_RNA) where: Base-Base interactions energy: -199.012 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.034 local terms energy: -99.928204 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -284.925850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.925850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.925850 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -102.991 Base-Backbone interact. energy: -0.164 local terms energy: -104.994545 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -230.199230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.199230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.199230 (E_RNA) where: Base-Base interactions energy: -138.674 where: short stacking energy: -87.225 Base-Backbone interact. energy: -0.359 local terms energy: -91.166496 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -149.154527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.154527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.154527 (E_RNA) where: Base-Base interactions energy: -69.598 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.259 local terms energy: -79.297896 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -1.386 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -141.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.543446 (E_RNA) where: Base-Base interactions energy: -64.740 where: short stacking energy: -48.017 Base-Backbone interact. energy: 0.017 local terms energy: -76.820026 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -127.872685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.872685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.872685 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -52.174 Base-Backbone interact. energy: -0.102 local terms energy: -75.342431 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -381.282185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.282185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.282185 (E_RNA) where: Base-Base interactions energy: -247.480 where: short stacking energy: -129.586 Base-Backbone interact. energy: -0.107 local terms energy: -133.694433 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -36.223 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -339.968569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.968569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.968569 (E_RNA) where: Base-Base interactions energy: -212.127 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.340 local terms energy: -127.500876 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -335.134881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.134881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.134881 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -106.167 Base-Backbone interact. energy: 0.002 local terms energy: -124.718447 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -307.728514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.728514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.728514 (E_RNA) where: Base-Base interactions energy: -201.603 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.428 local terms energy: -105.696988 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -298.156117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.156117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.156117 (E_RNA) where: Base-Base interactions energy: -190.333 where: short stacking energy: -86.295 Base-Backbone interact. energy: -0.393 local terms energy: -107.429764 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -278.360904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.360904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.360904 (E_RNA) where: Base-Base interactions energy: -172.045 where: short stacking energy: -97.293 Base-Backbone interact. energy: -0.413 local terms energy: -105.902740 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -210.728849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.728849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728849 (E_RNA) where: Base-Base interactions energy: -118.370 where: short stacking energy: -64.142 Base-Backbone interact. energy: 1.126 local terms energy: -93.485362 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -166.578049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.578049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.578049 (E_RNA) where: Base-Base interactions energy: -80.419 where: short stacking energy: -50.594 Base-Backbone interact. energy: -0.293 local terms energy: -85.866199 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -129.000022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.000022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.000022 (E_RNA) where: Base-Base interactions energy: -51.848 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.749 local terms energy: -76.403224 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -145.317651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.317651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.317651 (E_RNA) where: Base-Base interactions energy: -75.250 where: short stacking energy: -47.846 Base-Backbone interact. energy: -0.336 local terms energy: -69.730864 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -388.327921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.327921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.327921 (E_RNA) where: Base-Base interactions energy: -255.586 where: short stacking energy: -141.514 Base-Backbone interact. energy: -0.112 local terms energy: -132.629424 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -359.561814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.561814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.561814 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -119.343 Base-Backbone interact. energy: 0.123 local terms energy: -131.220545 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -348.241869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.241869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.241869 (E_RNA) where: Base-Base interactions energy: -216.868 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.767 local terms energy: -130.606957 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -312.679061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.679061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.679061 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.230 local terms energy: -122.918054 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -312.955489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955489 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.730 local terms energy: -103.034335 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -276.443313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.443313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.443313 (E_RNA) where: Base-Base interactions energy: -161.897 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.454 local terms energy: -114.092210 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -197.619017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.619017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.619017 (E_RNA) where: Base-Base interactions energy: -109.809 where: short stacking energy: -50.428 Base-Backbone interact. energy: -0.970 local terms energy: -86.840420 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -5.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -193.295782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.295782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.295782 (E_RNA) where: Base-Base interactions energy: -101.442 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.075 local terms energy: -91.778993 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -143.470065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.470065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.470065 (E_RNA) where: Base-Base interactions energy: -51.431 where: short stacking energy: -49.546 Base-Backbone interact. energy: -0.355 local terms energy: -91.683879 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -118.124899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124899 (E_RNA) where: Base-Base interactions energy: -36.460 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.320 local terms energy: -81.345511 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -379.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.487237 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -134.030 Base-Backbone interact. energy: -0.033 local terms energy: -121.484228 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -27.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -383.178794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178794 (E_RNA) where: Base-Base interactions energy: -249.221 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.131 local terms energy: -133.826962 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -36.758 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: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -358.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.907006 (E_RNA) where: Base-Base interactions energy: -227.330 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.080 local terms energy: -131.497677 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -303.974863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.974863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.974863 (E_RNA) where: Base-Base interactions energy: -182.960 where: short stacking energy: -88.322 Base-Backbone interact. energy: -0.309 local terms energy: -120.706153 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -307.560506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.560506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.560506 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.552 local terms energy: -104.902202 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -275.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.206316 (E_RNA) where: Base-Base interactions energy: -178.405 where: short stacking energy: -79.493 Base-Backbone interact. energy: -0.580 local terms energy: -96.220769 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -203.775735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.775735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.775735 (E_RNA) where: Base-Base interactions energy: -104.914 where: short stacking energy: -71.984 Base-Backbone interact. energy: -0.159 local terms energy: -98.703306 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -170.402253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.402253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.402253 (E_RNA) where: Base-Base interactions energy: -76.630 where: short stacking energy: -45.747 Base-Backbone interact. energy: 1.569 local terms energy: -95.341268 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -124.682839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.682839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.682839 (E_RNA) where: Base-Base interactions energy: -36.843 where: short stacking energy: -36.843 Base-Backbone interact. energy: -0.896 local terms energy: -86.943693 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -129.932554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.932554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.932554 (E_RNA) where: Base-Base interactions energy: -44.343 where: short stacking energy: -36.615 Base-Backbone interact. energy: -0.318 local terms energy: -85.271304 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -379.688274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.688274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.688274 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -127.317 Base-Backbone interact. energy: -0.048 local terms energy: -127.104826 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -357.528205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.528205 (E_RNA) where: Base-Base interactions energy: -234.397 where: short stacking energy: -124.776 Base-Backbone interact. energy: -0.179 local terms energy: -122.952220 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -376.207146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.207146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.207146 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -131.079 Base-Backbone interact. energy: -0.057 local terms energy: -130.035403 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -297.616315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.616315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.616315 (E_RNA) where: Base-Base interactions energy: -184.173 where: short stacking energy: -91.346 Base-Backbone interact. energy: -0.233 local terms energy: -113.210352 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -279.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.737542 (E_RNA) where: Base-Base interactions energy: -182.962 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.409 local terms energy: -96.366528 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -268.853884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.853884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.853884 (E_RNA) where: Base-Base interactions energy: -165.903 where: short stacking energy: -89.755 Base-Backbone interact. energy: 0.208 local terms energy: -103.159562 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -19.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -196.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094369 (E_RNA) where: Base-Base interactions energy: -96.825 where: short stacking energy: -62.133 Base-Backbone interact. energy: 0.561 local terms energy: -99.830160 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -154.228055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.228055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.228055 (E_RNA) where: Base-Base interactions energy: -67.924 where: short stacking energy: -53.138 Base-Backbone interact. energy: 0.024 local terms energy: -86.328590 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -132.550926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.550926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.550926 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -34.123 Base-Backbone interact. energy: -0.350 local terms energy: -80.731032 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: 0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -139.919219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.919219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.919219 (E_RNA) where: Base-Base interactions energy: -58.314 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.459 local terms energy: -81.147003 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -386.566676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.566676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.566676 (E_RNA) where: Base-Base interactions energy: -248.911 where: short stacking energy: -125.836 Base-Backbone interact. energy: -0.467 local terms energy: -137.188432 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -352.893356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.893356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.893356 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.007 local terms energy: -129.867313 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -370.383854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.383854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.383854 (E_RNA) where: Base-Base interactions energy: -239.839 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.227 local terms energy: -130.318054 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -282.064983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.064983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.064983 (E_RNA) where: Base-Base interactions energy: -183.721 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.239 local terms energy: -98.105468 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -287.925695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.925695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.925695 (E_RNA) where: Base-Base interactions energy: -185.511 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.814 local terms energy: -101.600391 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -19.066 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -272.053367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.053367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.053367 (E_RNA) where: Base-Base interactions energy: -174.305 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.850 local terms energy: -96.898020 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -170.122595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.122595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.122595 (E_RNA) where: Base-Base interactions energy: -83.509 where: short stacking energy: -66.543 Base-Backbone interact. energy: 0.047 local terms energy: -86.661051 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -14.193 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: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -197.752998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.752998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.752998 (E_RNA) where: Base-Base interactions energy: -94.032 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.153 local terms energy: -103.567856 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -158.410698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.410698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.410698 (E_RNA) where: Base-Base interactions energy: -72.694 where: short stacking energy: -59.499 Base-Backbone interact. energy: 4.113 local terms energy: -89.829693 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -132.568451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.568451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.568451 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -58.574 Base-Backbone interact. energy: 0.147 local terms energy: -69.539689 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -370.836557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.836557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.836557 (E_RNA) where: Base-Base interactions energy: -247.811 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.253 local terms energy: -122.772454 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -364.048649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.048649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.048649 (E_RNA) where: Base-Base interactions energy: -227.426 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.041 local terms energy: -136.581838 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -358.170857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.170857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.170857 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -124.086 Base-Backbone interact. energy: -0.076 local terms energy: -136.277070 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -288.697934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.697934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.697934 (E_RNA) where: Base-Base interactions energy: -178.218 where: short stacking energy: -90.757 Base-Backbone interact. energy: -0.988 local terms energy: -109.491587 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -19.838 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -286.014742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.014742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.014742 (E_RNA) where: Base-Base interactions energy: -176.990 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.415 local terms energy: -108.609706 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -20.647 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -268.418587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.418587 (E_RNA) where: Base-Base interactions energy: -163.782 where: short stacking energy: -90.186 Base-Backbone interact. energy: -0.658 local terms energy: -103.978205 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -168.366941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.366941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.366941 (E_RNA) where: Base-Base interactions energy: -76.143 where: short stacking energy: -49.280 Base-Backbone interact. energy: -0.112 local terms energy: -92.111666 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -152.814265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.814265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.814265 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -67.799 Base-Backbone interact. energy: 1.459 local terms energy: -82.854517 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -135.165021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.165021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.165021 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -37.400 Base-Backbone interact. energy: 0.553 local terms energy: -82.659799 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -130.320045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.320045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.320045 (E_RNA) where: Base-Base interactions energy: -55.698 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.300 local terms energy: -74.322217 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -367.622081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.622081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.622081 (E_RNA) where: Base-Base interactions energy: -227.918 where: short stacking energy: -124.676 Base-Backbone interact. energy: 1.385 local terms energy: -141.089169 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -380.997757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.997757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.997757 (E_RNA) where: Base-Base interactions energy: -248.809 where: short stacking energy: -131.107 Base-Backbone interact. energy: 0.236 local terms energy: -132.424675 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -347.556617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.556617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.556617 (E_RNA) where: Base-Base interactions energy: -222.622 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.090 local terms energy: -124.844341 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -308.910106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.910106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.910106 (E_RNA) where: Base-Base interactions energy: -200.243 where: short stacking energy: -101.773 Base-Backbone interact. energy: -1.852 local terms energy: -106.815586 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -282.323165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.323165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.323165 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -84.050 Base-Backbone interact. energy: 0.882 local terms energy: -102.943062 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -275.217889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.217889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.217889 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.219 local terms energy: -106.604611 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -161.738022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.738022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.738022 (E_RNA) where: Base-Base interactions energy: -65.572 where: short stacking energy: -63.955 Base-Backbone interact. energy: -0.267 local terms energy: -95.899014 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -171.014851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.014851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.014851 (E_RNA) where: Base-Base interactions energy: -81.230 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.250 local terms energy: -89.534943 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -141.088694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.088694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.088694 (E_RNA) where: Base-Base interactions energy: -62.463 where: short stacking energy: -41.955 Base-Backbone interact. energy: 0.402 local terms energy: -79.028276 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -135.390762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.390762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.390762 (E_RNA) where: Base-Base interactions energy: -53.529 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.424 local terms energy: -81.438378 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -355.410238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.410238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.410238 (E_RNA) where: Base-Base interactions energy: -224.506 where: short stacking energy: -128.273 Base-Backbone interact. energy: -0.017 local terms energy: -130.887204 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -364.230055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.230055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.230055 (E_RNA) where: Base-Base interactions energy: -227.454 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.009 local terms energy: -136.767117 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -363.064419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.064419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.064419 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -120.200 Base-Backbone interact. energy: 0.770 local terms energy: -124.652004 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.798 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -330.819386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.819386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.819386 (E_RNA) where: Base-Base interactions energy: -205.405 where: short stacking energy: -109.781 Base-Backbone interact. energy: -1.083 local terms energy: -124.330733 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -25.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -287.173277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.173277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173277 (E_RNA) where: Base-Base interactions energy: -167.909 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.120 local terms energy: -119.144438 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -272.775478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.775478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.775478 (E_RNA) where: Base-Base interactions energy: -167.663 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.823 local terms energy: -104.289701 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -146.485025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.485025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.485025 (E_RNA) where: Base-Base interactions energy: -54.095 where: short stacking energy: -45.350 Base-Backbone interact. energy: 0.557 local terms energy: -92.947037 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -225.261789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.261789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.261789 (E_RNA) where: Base-Base interactions energy: -123.463 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.128 local terms energy: -101.670150 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -126.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.292310 (E_RNA) where: Base-Base interactions energy: -53.724 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.638 local terms energy: -71.930120 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: 1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -118.327269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327269 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -46.763 Base-Backbone interact. energy: 0.304 local terms energy: -71.867665 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -360.669612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.669612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.669612 (E_RNA) where: Base-Base interactions energy: -232.972 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.032 local terms energy: -127.665661 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -351.316617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.316617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.316617 (E_RNA) where: Base-Base interactions energy: -220.943 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.106 local terms energy: -130.267283 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -350.806254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.806254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.806254 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -118.478 Base-Backbone interact. energy: 0.090 local terms energy: -117.965402 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -332.201210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.201210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.201210 (E_RNA) where: Base-Base interactions energy: -215.362 where: short stacking energy: -115.125 Base-Backbone interact. energy: 3.117 local terms energy: -119.956304 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -288.732408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.732408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.732408 (E_RNA) where: Base-Base interactions energy: -183.364 where: short stacking energy: -85.002 Base-Backbone interact. energy: -0.134 local terms energy: -105.234920 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -258.540381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.540381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.540381 (E_RNA) where: Base-Base interactions energy: -151.389 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.578 local terms energy: -106.572986 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -262.141657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.141657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.141657 (E_RNA) where: Base-Base interactions energy: -165.990 where: short stacking energy: -81.461 Base-Backbone interact. energy: 0.270 local terms energy: -96.421706 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -176.957227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.957227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.957227 (E_RNA) where: Base-Base interactions energy: -83.438 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.294 local terms energy: -93.225122 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -128.586862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.586862 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -40.876 Base-Backbone interact. energy: 0.081 local terms energy: -82.717377 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -128.226175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.226175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.226175 (E_RNA) where: Base-Base interactions energy: -45.749 where: short stacking energy: -45.749 Base-Backbone interact. energy: -0.331 local terms energy: -82.146399 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -366.860191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.860191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.860191 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.014 local terms energy: -143.013571 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -367.467948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.467948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.467948 (E_RNA) where: Base-Base interactions energy: -241.659 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.479 local terms energy: -125.330304 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -331.273349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.273349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.273349 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.124 local terms energy: -122.988193 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -285.627728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.627728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.627728 (E_RNA) where: Base-Base interactions energy: -172.242 where: short stacking energy: -86.088 Base-Backbone interact. energy: -0.134 local terms energy: -113.251527 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -284.064628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.064628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.064628 (E_RNA) where: Base-Base interactions energy: -172.458 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.542 local terms energy: -111.065007 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -277.853750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.853750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.853750 (E_RNA) where: Base-Base interactions energy: -173.648 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.926 local terms energy: -103.279742 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -265.652203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.652203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.652203 (E_RNA) where: Base-Base interactions energy: -159.819 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.263 local terms energy: -105.570308 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -148.955852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.955852 (E_RNA) where: Base-Base interactions energy: -57.795 where: short stacking energy: -52.225 Base-Backbone interact. energy: -0.428 local terms energy: -90.732935 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -7.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -172.404006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.404006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.404006 (E_RNA) where: Base-Base interactions energy: -79.204 where: short stacking energy: -53.944 Base-Backbone interact. energy: -0.120 local terms energy: -93.079842 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -134.863666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.863666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.863666 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -45.764 Base-Backbone interact. energy: -0.101 local terms energy: -83.238340 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.148 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: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -376.791745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.791745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.791745 (E_RNA) where: Base-Base interactions energy: -244.789 where: short stacking energy: -134.285 Base-Backbone interact. energy: 0.168 local terms energy: -132.169902 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -362.501272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.501272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.501272 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -127.510 Base-Backbone interact. energy: -0.025 local terms energy: -133.003546 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -348.086820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.086820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.086820 (E_RNA) where: Base-Base interactions energy: -223.807 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.207 local terms energy: -124.072954 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -296.464200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.464200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.464200 (E_RNA) where: Base-Base interactions energy: -177.132 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.134 local terms energy: -119.198764 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -281.954278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.954278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.954278 (E_RNA) where: Base-Base interactions energy: -175.495 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.408 local terms energy: -106.051229 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -17.528 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -244.226141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.226141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.226141 (E_RNA) where: Base-Base interactions energy: -149.447 where: short stacking energy: -88.471 Base-Backbone interact. energy: -1.004 local terms energy: -93.775412 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -249.189013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.189013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.189013 (E_RNA) where: Base-Base interactions energy: -164.763 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.573 local terms energy: -83.853150 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -13.896 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: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -156.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.720128 (E_RNA) where: Base-Base interactions energy: -74.030 where: short stacking energy: -40.179 Base-Backbone interact. energy: 2.793 local terms energy: -85.482216 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -6.805 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: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -136.607903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.607903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.607903 (E_RNA) where: Base-Base interactions energy: -47.601 where: short stacking energy: -45.334 Base-Backbone interact. energy: -0.497 local terms energy: -88.510702 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -159.658455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.658455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.658455 (E_RNA) where: Base-Base interactions energy: -85.356 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.594 local terms energy: -73.708061 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: 5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -360.598754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.598754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.598754 (E_RNA) where: Base-Base interactions energy: -226.765 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.188 local terms energy: -133.645371 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -362.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.208165 (E_RNA) where: Base-Base interactions energy: -223.813 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.028 local terms energy: -138.366380 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -341.440275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.440275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.440275 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.140 local terms energy: -127.812367 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -293.153281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.153281 (E_RNA) where: Base-Base interactions energy: -176.981 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.290 local terms energy: -115.881736 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -284.259712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.259712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.259712 (E_RNA) where: Base-Base interactions energy: -176.353 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.544 local terms energy: -107.362402 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -16.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -256.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.396366 (E_RNA) where: Base-Base interactions energy: -159.696 where: short stacking energy: -76.919 Base-Backbone interact. energy: -0.828 local terms energy: -95.871994 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -233.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646456 (E_RNA) where: Base-Base interactions energy: -131.876 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.415 local terms energy: -101.355060 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -151.962924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.962924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.962924 (E_RNA) where: Base-Base interactions energy: -64.404 where: short stacking energy: -42.312 Base-Backbone interact. energy: 0.597 local terms energy: -88.155057 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -136.736065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.736065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.736065 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -50.317 Base-Backbone interact. energy: -0.264 local terms energy: -85.163986 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -122.757173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.757173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.757173 (E_RNA) where: Base-Base interactions energy: -33.772 where: short stacking energy: -29.585 Base-Backbone interact. energy: -0.284 local terms energy: -88.701339 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -372.242512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.242512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.242512 (E_RNA) where: Base-Base interactions energy: -225.365 where: short stacking energy: -137.752 Base-Backbone interact. energy: 0.290 local terms energy: -147.167728 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -361.377151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.377151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.377151 (E_RNA) where: Base-Base interactions energy: -238.416 where: short stacking energy: -129.146 Base-Backbone interact. energy: -0.058 local terms energy: -122.902831 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -353.134878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.134878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134878 (E_RNA) where: Base-Base interactions energy: -227.724 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.035 local terms energy: -125.376055 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -33.417 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: 204 Temperature: 1.050000 Total energy: -281.935127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.935127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.935127 (E_RNA) where: Base-Base interactions energy: -173.487 where: short stacking energy: -97.776 Base-Backbone interact. energy: -0.273 local terms energy: -108.175056 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -266.105006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.105006 (E_RNA) where: Base-Base interactions energy: -165.714 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.080 local terms energy: -100.311394 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -283.262241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.262241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.262241 (E_RNA) where: Base-Base interactions energy: -178.812 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.081 local terms energy: -104.369096 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -246.942519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.942519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.942519 (E_RNA) where: Base-Base interactions energy: -140.850 where: short stacking energy: -85.826 Base-Backbone interact. energy: 0.085 local terms energy: -106.177377 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -195.730672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.730672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.730672 (E_RNA) where: Base-Base interactions energy: -109.980 where: short stacking energy: -61.676 Base-Backbone interact. energy: -1.055 local terms energy: -84.695310 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -10.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -132.529531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.529531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.529531 (E_RNA) where: Base-Base interactions energy: -56.823 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.567 local terms energy: -75.139967 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -2.878 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: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -123.871984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.871984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.871984 (E_RNA) where: Base-Base interactions energy: -44.648 where: short stacking energy: -39.980 Base-Backbone interact. energy: 2.213 local terms energy: -81.436778 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -387.367889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.367889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.367889 (E_RNA) where: Base-Base interactions energy: -247.522 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.070 local terms energy: -139.775703 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -41.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -371.099655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.099655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.099655 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.277 local terms energy: -126.564193 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -339.479005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.479005 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.086 local terms energy: -131.295960 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -273.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.695237 (E_RNA) where: Base-Base interactions energy: -171.009 where: short stacking energy: -76.059 Base-Backbone interact. energy: 2.308 local terms energy: -104.993899 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -273.262672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.262672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.262672 (E_RNA) where: Base-Base interactions energy: -173.945 where: short stacking energy: -94.288 Base-Backbone interact. energy: -0.475 local terms energy: -98.842627 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -19.189 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -261.666789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.666789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.666789 (E_RNA) where: Base-Base interactions energy: -157.649 where: short stacking energy: -78.480 Base-Backbone interact. energy: -0.181 local terms energy: -103.837389 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -249.688432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.688432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.688432 (E_RNA) where: Base-Base interactions energy: -137.967 where: short stacking energy: -95.721 Base-Backbone interact. energy: -0.082 local terms energy: -111.639881 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -27.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -168.829001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.829001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.829001 (E_RNA) where: Base-Base interactions energy: -93.486 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.606 local terms energy: -74.737379 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -163.445389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.445389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.445389 (E_RNA) where: Base-Base interactions energy: -91.415 where: short stacking energy: -47.457 Base-Backbone interact. energy: 1.022 local terms energy: -73.052043 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -136.525598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.525598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.525598 (E_RNA) where: Base-Base interactions energy: -52.677 where: short stacking energy: -44.429 Base-Backbone interact. energy: -0.252 local terms energy: -83.596686 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -388.502417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.502417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.502417 (E_RNA) where: Base-Base interactions energy: -254.482 where: short stacking energy: -119.447 Base-Backbone interact. energy: -0.118 local terms energy: -133.901655 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -359.212195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.212195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.212195 (E_RNA) where: Base-Base interactions energy: -217.890 where: short stacking energy: -127.814 Base-Backbone interact. energy: -0.039 local terms energy: -141.283158 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -343.543032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.543032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.543032 (E_RNA) where: Base-Base interactions energy: -220.141 where: short stacking energy: -118.848 Base-Backbone interact. energy: -0.050 local terms energy: -123.351858 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -254.311925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.311925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.311925 (E_RNA) where: Base-Base interactions energy: -145.130 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.540 local terms energy: -108.642303 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -269.553955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.553955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.553955 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -71.888 Base-Backbone interact. energy: -0.647 local terms energy: -116.789961 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -289.632111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.632111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.632111 (E_RNA) where: Base-Base interactions energy: -172.965 where: short stacking energy: -93.421 Base-Backbone interact. energy: -0.223 local terms energy: -116.443907 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -157.981351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.981351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.981351 (E_RNA) where: Base-Base interactions energy: -68.507 where: short stacking energy: -53.069 Base-Backbone interact. energy: 0.087 local terms energy: -89.561273 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -233.553019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.553019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.553019 (E_RNA) where: Base-Base interactions energy: -114.551 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.262 local terms energy: -118.740187 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -173.556333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.556333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.556333 (E_RNA) where: Base-Base interactions energy: -76.738 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.987 local terms energy: -95.831358 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -126.821671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.821671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.821671 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -47.787 Base-Backbone interact. energy: 1.299 local terms energy: -77.597364 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -394.754056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.754056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.754056 (E_RNA) where: Base-Base interactions energy: -261.923 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.133 local terms energy: -132.698204 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -350.104571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.104571 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.410 local terms energy: -120.426267 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -338.223217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.223217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.223217 (E_RNA) where: Base-Base interactions energy: -208.941 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.010 local terms energy: -129.272751 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -265.902760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.902760 (E_RNA) where: Base-Base interactions energy: -160.460 where: short stacking energy: -81.335 Base-Backbone interact. energy: 0.579 local terms energy: -106.021059 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -279.269095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.269095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.269095 (E_RNA) where: Base-Base interactions energy: -166.977 where: short stacking energy: -82.767 Base-Backbone interact. energy: 3.204 local terms energy: -115.496088 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -263.380317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.380317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.380317 (E_RNA) where: Base-Base interactions energy: -158.194 where: short stacking energy: -81.403 Base-Backbone interact. energy: 2.510 local terms energy: -107.696503 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -143.049228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.049228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.049228 (E_RNA) where: Base-Base interactions energy: -65.651 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.669 local terms energy: -76.728857 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -14.907 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: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -168.426801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.426801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.426801 (E_RNA) where: Base-Base interactions energy: -93.920 where: short stacking energy: -66.736 Base-Backbone interact. energy: -0.463 local terms energy: -74.043280 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -10.834 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -216.712822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.712822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.712822 (E_RNA) where: Base-Base interactions energy: -137.580 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.457 local terms energy: -78.676011 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -153.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.271157 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -52.264 Base-Backbone interact. energy: -0.339 local terms energy: -81.513778 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -392.464702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.464702 (E_RNA) where: Base-Base interactions energy: -256.442 where: short stacking energy: -127.443 Base-Backbone interact. energy: -0.236 local terms energy: -135.786942 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -349.257994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257994 (E_RNA) where: Base-Base interactions energy: -222.135 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.045 local terms energy: -127.077239 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -348.280109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.280109 (E_RNA) where: Base-Base interactions energy: -209.576 where: short stacking energy: -126.667 Base-Backbone interact. energy: -0.004 local terms energy: -138.699882 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -38.508 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: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -275.735847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.735847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.735847 (E_RNA) where: Base-Base interactions energy: -177.539 where: short stacking energy: -92.078 Base-Backbone interact. energy: -0.261 local terms energy: -97.936017 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -1.999 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -272.543723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.543723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.543723 (E_RNA) where: Base-Base interactions energy: -173.097 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.654 local terms energy: -98.792614 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -253.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.897358 (E_RNA) where: Base-Base interactions energy: -149.614 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.180 local terms energy: -104.103336 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -163.794787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.794787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.794787 (E_RNA) where: Base-Base interactions energy: -75.569 where: short stacking energy: -53.570 Base-Backbone interact. energy: -1.529 local terms energy: -86.696303 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -150.423184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.423184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.423184 (E_RNA) where: Base-Base interactions energy: -48.537 where: short stacking energy: -38.949 Base-Backbone interact. energy: -1.363 local terms energy: -100.523165 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -208.812790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.812790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.812790 (E_RNA) where: Base-Base interactions energy: -114.714 where: short stacking energy: -65.180 Base-Backbone interact. energy: 1.984 local terms energy: -96.082892 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -129.053570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.053570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.053570 (E_RNA) where: Base-Base interactions energy: -54.094 where: short stacking energy: -38.584 Base-Backbone interact. energy: -0.381 local terms energy: -74.578655 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -399.385441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.385441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.385441 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -126.685 Base-Backbone interact. energy: 1.096 local terms energy: -144.697512 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -341.004324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.004324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.004324 (E_RNA) where: Base-Base interactions energy: -212.564 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.100 local terms energy: -128.340312 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -338.205943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.205943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.205943 (E_RNA) where: Base-Base interactions energy: -219.072 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.260 local terms energy: -118.874373 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -296.161875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.161875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161875 (E_RNA) where: Base-Base interactions energy: -178.914 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.598 local terms energy: -116.650679 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -300.228504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.228504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.228504 (E_RNA) where: Base-Base interactions energy: -193.065 where: short stacking energy: -96.122 Base-Backbone interact. energy: -0.234 local terms energy: -106.929311 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -281.221768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.221768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.221768 (E_RNA) where: Base-Base interactions energy: -173.957 where: short stacking energy: -90.456 Base-Backbone interact. energy: 1.422 local terms energy: -108.686547 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -157.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.607142 (E_RNA) where: Base-Base interactions energy: -64.736 where: short stacking energy: -49.040 Base-Backbone interact. energy: -0.276 local terms energy: -92.594835 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -219.234179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.234179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234179 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.589 local terms energy: -110.296485 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -130.275318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.275318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.275318 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.647 local terms energy: -76.801620 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -134.777623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.777623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.777623 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -28.507 Base-Backbone interact. energy: 0.263 local terms energy: -89.491684 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -390.769859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769859 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.737 local terms energy: -141.653513 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -353.124458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.124458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.124458 (E_RNA) where: Base-Base interactions energy: -219.954 where: short stacking energy: -130.553 Base-Backbone interact. energy: -0.093 local terms energy: -133.078126 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.653 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: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -336.262944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.262944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.262944 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.366 local terms energy: -126.479484 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -302.920065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.920065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.920065 (E_RNA) where: Base-Base interactions energy: -198.462 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.130 local terms energy: -104.327595 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -302.440306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.440306 (E_RNA) where: Base-Base interactions energy: -187.561 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.126 local terms energy: -114.753784 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -276.583516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.583516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.583516 (E_RNA) where: Base-Base interactions energy: -170.274 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.059 local terms energy: -106.250060 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -183.658370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.658370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.658370 (E_RNA) where: Base-Base interactions energy: -100.151 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.919 local terms energy: -82.588296 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -8.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -137.087809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.087809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.087809 (E_RNA) where: Base-Base interactions energy: -50.158 where: short stacking energy: -42.664 Base-Backbone interact. energy: 2.261 local terms energy: -89.190964 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -128.238875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.238875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.238875 (E_RNA) where: Base-Base interactions energy: -44.137 where: short stacking energy: -43.592 Base-Backbone interact. energy: -0.492 local terms energy: -83.610625 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -1.905 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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -127.138825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.138825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.138825 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -37.620 Base-Backbone interact. energy: -0.410 local terms energy: -89.000356 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -388.081102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.081102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.081102 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -130.153 Base-Backbone interact. energy: -0.144 local terms energy: -127.497177 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -365.004202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.004202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.004202 (E_RNA) where: Base-Base interactions energy: -232.659 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.149 local terms energy: -132.196068 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -345.285965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.285965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.285965 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -123.266 Base-Backbone interact. energy: -0.030 local terms energy: -124.702558 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.742 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -285.162826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.162826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.162826 (E_RNA) where: Base-Base interactions energy: -178.873 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.782 local terms energy: -105.507147 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -287.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.556460 (E_RNA) where: Base-Base interactions energy: -168.471 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.186 local terms energy: -118.899892 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -310.890558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.890558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.890558 (E_RNA) where: Base-Base interactions energy: -187.582 where: short stacking energy: -101.271 Base-Backbone interact. energy: 1.544 local terms energy: -124.853528 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -199.789590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.789590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.789590 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -66.817 Base-Backbone interact. energy: -2.013 local terms energy: -88.472967 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -144.725412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.725412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.725412 (E_RNA) where: Base-Base interactions energy: -53.146 where: short stacking energy: -48.117 Base-Backbone interact. energy: 1.216 local terms energy: -92.795426 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -13.769 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: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -136.226696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.226696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.226696 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.142 local terms energy: -89.473475 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -133.339134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.339134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.339134 (E_RNA) where: Base-Base interactions energy: -49.931 where: short stacking energy: -49.931 Base-Backbone interact. energy: 0.479 local terms energy: -83.887099 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -394.161344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161344 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -132.105 Base-Backbone interact. energy: -0.071 local terms energy: -130.280138 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -29.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -372.633601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633601 (E_RNA) where: Base-Base interactions energy: -252.466 where: short stacking energy: -129.080 Base-Backbone interact. energy: -0.176 local terms energy: -119.991026 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -32.266 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -357.642296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.642296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.642296 (E_RNA) where: Base-Base interactions energy: -225.833 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.053 local terms energy: -131.755593 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -37.508 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -319.194337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.194337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.194337 (E_RNA) where: Base-Base interactions energy: -198.275 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.339 local terms energy: -120.580823 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -26.958 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -319.748448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.748448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.748448 (E_RNA) where: Base-Base interactions energy: -205.842 where: short stacking energy: -107.476 Base-Backbone interact. energy: -0.226 local terms energy: -113.680107 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -272.132922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.132922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.132922 (E_RNA) where: Base-Base interactions energy: -164.409 where: short stacking energy: -97.178 Base-Backbone interact. energy: 0.672 local terms energy: -108.395949 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -160.568054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.568054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.568054 (E_RNA) where: Base-Base interactions energy: -66.907 where: short stacking energy: -66.907 Base-Backbone interact. energy: -0.262 local terms energy: -93.398902 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -185.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.426813 (E_RNA) where: Base-Base interactions energy: -106.184 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.437 local terms energy: -78.805724 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -131.285596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.285596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.285596 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.781 local terms energy: -88.123202 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -139.200333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.200333 (E_RNA) where: Base-Base interactions energy: -69.311 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.573 local terms energy: -69.316439 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -384.883633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.883633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883633 (E_RNA) where: Base-Base interactions energy: -254.262 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.044 local terms energy: -130.578169 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -362.994570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994570 (E_RNA) where: Base-Base interactions energy: -238.648 where: short stacking energy: -121.125 Base-Backbone interact. energy: 0.999 local terms energy: -125.345259 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -354.382297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.382297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.382297 (E_RNA) where: Base-Base interactions energy: -215.540 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.041 local terms energy: -138.801353 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -328.908887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.908887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.908887 (E_RNA) where: Base-Base interactions energy: -201.827 where: short stacking energy: -110.452 Base-Backbone interact. energy: -0.192 local terms energy: -126.889807 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -298.695546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.695546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.695546 (E_RNA) where: Base-Base interactions energy: -183.903 where: short stacking energy: -91.777 Base-Backbone interact. energy: 0.190 local terms energy: -114.982741 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -277.456644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.456644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.456644 (E_RNA) where: Base-Base interactions energy: -161.839 where: short stacking energy: -86.497 Base-Backbone interact. energy: -0.099 local terms energy: -115.519540 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -158.745774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.745774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.745774 (E_RNA) where: Base-Base interactions energy: -61.845 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.173 local terms energy: -96.727608 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -142.236553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.236553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.236553 (E_RNA) where: Base-Base interactions energy: -60.140 where: short stacking energy: -54.549 Base-Backbone interact. energy: -0.106 local terms energy: -81.990925 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -181.268383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.268383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.268383 (E_RNA) where: Base-Base interactions energy: -104.908 where: short stacking energy: -60.893 Base-Backbone interact. energy: -0.139 local terms energy: -76.220601 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -122.944966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.944966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.944966 (E_RNA) where: Base-Base interactions energy: -37.182 where: short stacking energy: -34.906 Base-Backbone interact. energy: -0.280 local terms energy: -85.483774 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -389.324430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.324430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.324430 (E_RNA) where: Base-Base interactions energy: -264.680 where: short stacking energy: -131.433 Base-Backbone interact. energy: -0.345 local terms energy: -124.299926 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -359.599192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.599192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.599192 (E_RNA) where: Base-Base interactions energy: -228.006 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.773 local terms energy: -130.820864 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -342.462509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.462509 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.915 local terms energy: -126.468558 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -319.422684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.422684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.422684 (E_RNA) where: Base-Base interactions energy: -195.404 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.183 local terms energy: -123.836283 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -304.398229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.398229 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.210 local terms energy: -108.467392 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -272.523726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.523726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.523726 (E_RNA) where: Base-Base interactions energy: -167.241 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.353 local terms energy: -104.930552 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -139.027240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.027240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.027240 (E_RNA) where: Base-Base interactions energy: -60.469 where: short stacking energy: -50.671 Base-Backbone interact. energy: 0.106 local terms energy: -78.664070 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -3.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -172.868037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.868037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.868037 (E_RNA) where: Base-Base interactions energy: -93.207 where: short stacking energy: -59.197 Base-Backbone interact. energy: 0.825 local terms energy: -80.485337 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -204.967700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.967700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.967700 (E_RNA) where: Base-Base interactions energy: -119.531 where: short stacking energy: -71.672 Base-Backbone interact. energy: -0.210 local terms energy: -85.226841 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -125.434055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.434055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.434055 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -31.904 Base-Backbone interact. energy: -0.175 local terms energy: -73.752609 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: 3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -390.565021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.565021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.565021 (E_RNA) where: Base-Base interactions energy: -259.272 where: short stacking energy: -123.770 Base-Backbone interact. energy: -0.249 local terms energy: -131.044308 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -373.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.294102 (E_RNA) where: Base-Base interactions energy: -229.828 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.040 local terms energy: -143.425864 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -340.723816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.723816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.723816 (E_RNA) where: Base-Base interactions energy: -213.555 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.175 local terms energy: -126.993971 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -314.533152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.533152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.533152 (E_RNA) where: Base-Base interactions energy: -194.524 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.113 local terms energy: -119.896324 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -301.332428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.332428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.332428 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.836 local terms energy: -116.052471 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -261.508600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.508600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.508600 (E_RNA) where: Base-Base interactions energy: -163.314 where: short stacking energy: -97.381 Base-Backbone interact. energy: 4.037 local terms energy: -102.231325 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -146.754310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.754310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.754310 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -42.827 Base-Backbone interact. energy: 0.619 local terms energy: -84.581651 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -2.649 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: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -210.353864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.353864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.353864 (E_RNA) where: Base-Base interactions energy: -113.903 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.177 local terms energy: -96.273630 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -167.829096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.829096 (E_RNA) where: Base-Base interactions energy: -83.712 where: short stacking energy: -59.108 Base-Backbone interact. energy: 2.378 local terms energy: -86.495790 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -130.142645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.142645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.142645 (E_RNA) where: Base-Base interactions energy: -47.689 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.206 local terms energy: -82.247145 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -383.857104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.857104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.857104 (E_RNA) where: Base-Base interactions energy: -259.271 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.153 local terms energy: -124.433227 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -377.309584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.309584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309584 (E_RNA) where: Base-Base interactions energy: -247.160 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.014 local terms energy: -130.136338 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -321.741804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.741804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.741804 (E_RNA) where: Base-Base interactions energy: -199.852 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.987 local terms energy: -120.902705 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -302.176344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176344 (E_RNA) where: Base-Base interactions energy: -177.712 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.086 local terms energy: -124.378466 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -275.453360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.453360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.453360 (E_RNA) where: Base-Base interactions energy: -165.531 where: short stacking energy: -87.420 Base-Backbone interact. energy: -0.318 local terms energy: -109.604739 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -284.145585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.145585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.145585 (E_RNA) where: Base-Base interactions energy: -175.692 where: short stacking energy: -93.963 Base-Backbone interact. energy: -0.272 local terms energy: -108.180988 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -219.291523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.291523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291523 (E_RNA) where: Base-Base interactions energy: -125.105 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.204 local terms energy: -93.982911 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -145.149865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149865 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -55.622 Base-Backbone interact. energy: -1.112 local terms energy: -86.145408 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -149.056725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.056725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.056725 (E_RNA) where: Base-Base interactions energy: -74.082 where: short stacking energy: -50.820 Base-Backbone interact. energy: -0.367 local terms energy: -74.607750 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -167.472599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.472599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.472599 (E_RNA) where: Base-Base interactions energy: -94.802 where: short stacking energy: -58.027 Base-Backbone interact. energy: -0.297 local terms energy: -72.373694 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -384.309030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.309030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.309030 (E_RNA) where: Base-Base interactions energy: -253.613 where: short stacking energy: -129.751 Base-Backbone interact. energy: -0.461 local terms energy: -130.235453 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -375.002403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.002403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.002403 (E_RNA) where: Base-Base interactions energy: -244.918 where: short stacking energy: -127.776 Base-Backbone interact. energy: 2.477 local terms energy: -132.561462 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -353.282757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.282757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.282757 (E_RNA) where: Base-Base interactions energy: -228.652 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.322 local terms energy: -124.308146 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -294.182540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.182540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.182540 (E_RNA) where: Base-Base interactions energy: -179.563 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.254 local terms energy: -114.365784 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -284.604964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.604964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.604964 (E_RNA) where: Base-Base interactions energy: -170.208 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.499 local terms energy: -113.897297 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -315.293729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.293729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.293729 (E_RNA) where: Base-Base interactions energy: -199.489 where: short stacking energy: -106.138 Base-Backbone interact. energy: -0.702 local terms energy: -115.102850 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -220.898384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.898384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.898384 (E_RNA) where: Base-Base interactions energy: -125.852 where: short stacking energy: -83.272 Base-Backbone interact. energy: -0.131 local terms energy: -94.916019 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -141.367350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.367350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.367350 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -40.757 Base-Backbone interact. energy: -0.184 local terms energy: -89.186386 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: 2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -130.978325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.978325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978325 (E_RNA) where: Base-Base interactions energy: -58.437 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.579 local terms energy: -71.961541 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: 6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -163.492271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.492271 (E_RNA) where: Base-Base interactions energy: -78.227 where: short stacking energy: -52.050 Base-Backbone interact. energy: 0.326 local terms energy: -85.591098 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -388.183278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.183278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.183278 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -133.930 Base-Backbone interact. energy: -0.040 local terms energy: -128.034808 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -350.547851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.547851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.547851 (E_RNA) where: Base-Base interactions energy: -223.249 where: short stacking energy: -124.882 Base-Backbone interact. energy: -0.027 local terms energy: -127.271248 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -340.490469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.490469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.490469 (E_RNA) where: Base-Base interactions energy: -224.783 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.321 local terms energy: -115.386185 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -293.604276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.604276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.604276 (E_RNA) where: Base-Base interactions energy: -173.447 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.065 local terms energy: -120.092732 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -308.458466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.458466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.458466 (E_RNA) where: Base-Base interactions energy: -193.987 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.567 local terms energy: -113.904236 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -258.719421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.719421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.719421 (E_RNA) where: Base-Base interactions energy: -146.678 where: short stacking energy: -74.543 Base-Backbone interact. energy: -0.669 local terms energy: -111.373037 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -204.567357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.567357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.567357 (E_RNA) where: Base-Base interactions energy: -104.854 where: short stacking energy: -59.139 Base-Backbone interact. energy: -1.184 local terms energy: -98.530064 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -167.094958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.094958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.094958 (E_RNA) where: Base-Base interactions energy: -92.337 where: short stacking energy: -39.317 Base-Backbone interact. energy: -0.190 local terms energy: -74.567905 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -146.619099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.619099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.619099 (E_RNA) where: Base-Base interactions energy: -65.212 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.178 local terms energy: -81.229030 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -161.532462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.532462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.532462 (E_RNA) where: Base-Base interactions energy: -78.473 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.609 local terms energy: -82.449836 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -12.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -372.711729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.711729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.711729 (E_RNA) where: Base-Base interactions energy: -238.338 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.569 local terms energy: -133.804604 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -359.458791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.458791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.458791 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.643 local terms energy: -122.626161 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -335.145386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.145386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.145386 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.049 local terms energy: -118.736480 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -304.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.399173 (E_RNA) where: Base-Base interactions energy: -201.455 where: short stacking energy: -107.841 Base-Backbone interact. energy: -0.082 local terms energy: -102.862582 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -285.013137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.013137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.013137 (E_RNA) where: Base-Base interactions energy: -168.396 where: short stacking energy: -94.379 Base-Backbone interact. energy: 0.114 local terms energy: -116.730536 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -242.505407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.505407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.505407 (E_RNA) where: Base-Base interactions energy: -154.776 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.273 local terms energy: -87.456490 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -223.343621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.343621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.343621 (E_RNA) where: Base-Base interactions energy: -124.696 where: short stacking energy: -65.391 Base-Backbone interact. energy: 0.275 local terms energy: -98.922859 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -174.144837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.144837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144837 (E_RNA) where: Base-Base interactions energy: -91.265 where: short stacking energy: -59.351 Base-Backbone interact. energy: -0.337 local terms energy: -82.542839 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -146.679080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.679080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.679080 (E_RNA) where: Base-Base interactions energy: -57.743 where: short stacking energy: -49.168 Base-Backbone interact. energy: 0.109 local terms energy: -89.044974 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -126.580271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.580271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.580271 (E_RNA) where: Base-Base interactions energy: -55.607 where: short stacking energy: -53.369 Base-Backbone interact. energy: -0.645 local terms energy: -70.328293 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -385.271988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271988 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -122.534 Base-Backbone interact. energy: -0.229 local terms energy: -140.414743 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -359.783399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.783399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.783399 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -115.940 Base-Backbone interact. energy: -0.136 local terms energy: -134.337330 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -342.045687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.045687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.045687 (E_RNA) where: Base-Base interactions energy: -220.239 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.108 local terms energy: -121.699113 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -322.023804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.023804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.023804 (E_RNA) where: Base-Base interactions energy: -209.795 where: short stacking energy: -106.721 Base-Backbone interact. energy: -0.144 local terms energy: -112.084853 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -295.646613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.646613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.646613 (E_RNA) where: Base-Base interactions energy: -182.666 where: short stacking energy: -92.552 Base-Backbone interact. energy: 1.598 local terms energy: -114.577718 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -261.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.112933 (E_RNA) where: Base-Base interactions energy: -154.122 where: short stacking energy: -84.584 Base-Backbone interact. energy: -0.180 local terms energy: -106.811228 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -217.873248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.873248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.873248 (E_RNA) where: Base-Base interactions energy: -120.214 where: short stacking energy: -56.119 Base-Backbone interact. energy: -0.676 local terms energy: -96.983688 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -138.810776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.810776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.810776 (E_RNA) where: Base-Base interactions energy: -55.872 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.078 local terms energy: -82.860478 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -142.779201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.779201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.779201 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -49.830 Base-Backbone interact. energy: -0.384 local terms energy: -76.009038 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -136.039381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.039381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.039381 (E_RNA) where: Base-Base interactions energy: -55.984 where: short stacking energy: -55.984 Base-Backbone interact. energy: -0.024 local terms energy: -80.031290 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -6.165 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -395.656299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.656299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.656299 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -135.429 Base-Backbone interact. energy: -0.327 local terms energy: -134.688570 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -351.838383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.838383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.838383 (E_RNA) where: Base-Base interactions energy: -221.295 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.426 local terms energy: -130.117337 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -343.261994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.261994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.261994 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.133 local terms energy: -124.724684 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -300.881700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881700 (E_RNA) where: Base-Base interactions energy: -182.348 where: short stacking energy: -109.951 Base-Backbone interact. energy: 0.407 local terms energy: -118.939940 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -331.703485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.703485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.703485 (E_RNA) where: Base-Base interactions energy: -215.220 where: short stacking energy: -121.927 Base-Backbone interact. energy: -1.477 local terms energy: -115.006004 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -259.494565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494565 (E_RNA) where: Base-Base interactions energy: -148.487 where: short stacking energy: -84.311 Base-Backbone interact. energy: 0.078 local terms energy: -111.085718 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -214.117201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.117201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.117201 (E_RNA) where: Base-Base interactions energy: -115.667 where: short stacking energy: -65.227 Base-Backbone interact. energy: 0.363 local terms energy: -98.813066 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -139.545366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.545366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.545366 (E_RNA) where: Base-Base interactions energy: -47.434 where: short stacking energy: -46.524 Base-Backbone interact. energy: -0.484 local terms energy: -91.627564 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -124.927573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.927573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.927573 (E_RNA) where: Base-Base interactions energy: -42.993 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.934 local terms energy: -81.000168 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 5.697 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: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -126.972734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.972734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.972734 (E_RNA) where: Base-Base interactions energy: -39.028 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.370 local terms energy: -87.574316 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -377.645004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.645004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.645004 (E_RNA) where: Base-Base interactions energy: -251.316 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.535 local terms energy: -125.793926 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -347.992110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.992110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.992110 (E_RNA) where: Base-Base interactions energy: -217.930 where: short stacking energy: -119.286 Base-Backbone interact. energy: 2.216 local terms energy: -132.278440 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -340.217301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.217301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.217301 (E_RNA) where: Base-Base interactions energy: -211.955 where: short stacking energy: -113.483 Base-Backbone interact. energy: -0.370 local terms energy: -127.891877 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -306.438919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.438919 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -112.896 Base-Backbone interact. energy: -0.137 local terms energy: -117.766770 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -324.239110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.239110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.239110 (E_RNA) where: Base-Base interactions energy: -202.943 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.105 local terms energy: -121.191477 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -247.602877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.602877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.602877 (E_RNA) where: Base-Base interactions energy: -153.192 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.218 local terms energy: -94.193135 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -16.303 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: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -220.851193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.851193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.851193 (E_RNA) where: Base-Base interactions energy: -122.720 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.050 local terms energy: -98.080465 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -155.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.881497 (E_RNA) where: Base-Base interactions energy: -59.665 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.402 local terms energy: -95.813977 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -135.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.839022 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.426 local terms energy: -77.943119 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -124.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.962132 (E_RNA) where: Base-Base interactions energy: -57.161 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.479 local terms energy: -67.321470 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -377.448887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.448887 (E_RNA) where: Base-Base interactions energy: -245.989 where: short stacking energy: -124.259 Base-Backbone interact. energy: -0.310 local terms energy: -131.150199 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -360.849355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.849355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.849355 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -124.693 Base-Backbone interact. energy: 0.174 local terms energy: -130.901608 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -39.494 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -327.071116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.071116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.071116 (E_RNA) where: Base-Base interactions energy: -210.491 where: short stacking energy: -111.994 Base-Backbone interact. energy: -0.650 local terms energy: -115.930312 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -26.207 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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -324.366444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366444 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.003 local terms energy: -125.240926 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -294.538838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.538838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.538838 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.471 local terms energy: -109.436682 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -229.921204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.921204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.921204 (E_RNA) where: Base-Base interactions energy: -125.106 where: short stacking energy: -69.057 Base-Backbone interact. energy: -0.539 local terms energy: -104.276611 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -9.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -216.979343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.979343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.979343 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.291 local terms energy: -86.428435 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -141.466092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.466092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.466092 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -58.904 Base-Backbone interact. energy: 1.552 local terms energy: -79.320034 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -129.488990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.488990 (E_RNA) where: Base-Base interactions energy: -51.306 where: short stacking energy: -45.078 Base-Backbone interact. energy: 4.217 local terms energy: -82.399513 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -122.694326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.694326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.694326 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.223 local terms energy: -72.064193 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -3.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -374.519785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.519785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.519785 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.037 local terms energy: -124.537848 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -360.482180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482180 (E_RNA) where: Base-Base interactions energy: -231.370 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.224 local terms energy: -128.887687 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -334.512439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.512439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.512439 (E_RNA) where: Base-Base interactions energy: -215.176 where: short stacking energy: -112.357 Base-Backbone interact. energy: 0.875 local terms energy: -120.211687 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -26.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -325.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.777055 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.053 local terms energy: -131.113342 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -284.299530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.299530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.299530 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -84.882 Base-Backbone interact. energy: 0.674 local terms energy: -114.766462 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -246.987784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.987784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.987784 (E_RNA) where: Base-Base interactions energy: -149.018 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.672 local terms energy: -97.296945 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -227.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.428059 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.082 local terms energy: -106.039649 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -131.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.352143 (E_RNA) where: Base-Base interactions energy: -56.290 where: short stacking energy: -50.277 Base-Backbone interact. energy: -1.523 local terms energy: -73.538264 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -156.250515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.250515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.250515 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -57.515 Base-Backbone interact. energy: 1.265 local terms energy: -78.846074 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -134.717434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.717434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.717434 (E_RNA) where: Base-Base interactions energy: -56.927 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.938 local terms energy: -76.851863 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.707 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -392.627548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.627548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.627548 (E_RNA) where: Base-Base interactions energy: -260.133 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.260 local terms energy: -132.235064 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -359.387922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.387922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.387922 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -117.112 Base-Backbone interact. energy: -0.364 local terms energy: -124.813092 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -363.567939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.567939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567939 (E_RNA) where: Base-Base interactions energy: -240.046 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.092 local terms energy: -123.429402 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -328.049647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.049647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.049647 (E_RNA) where: Base-Base interactions energy: -200.822 where: short stacking energy: -116.482 Base-Backbone interact. energy: -0.102 local terms energy: -127.126066 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -284.211887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.211887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.211887 (E_RNA) where: Base-Base interactions energy: -170.766 where: short stacking energy: -94.108 Base-Backbone interact. energy: -0.174 local terms energy: -113.272182 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -239.114042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.114042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.114042 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -76.506 Base-Backbone interact. energy: 0.422 local terms energy: -102.696105 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -13.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -256.065035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.065035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.065035 (E_RNA) where: Base-Base interactions energy: -162.478 where: short stacking energy: -61.852 Base-Backbone interact. energy: 0.086 local terms energy: -93.673368 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -145.970917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.970917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.970917 (E_RNA) where: Base-Base interactions energy: -53.711 where: short stacking energy: -51.307 Base-Backbone interact. energy: -0.399 local terms energy: -91.861392 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -134.341358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.341358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.341358 (E_RNA) where: Base-Base interactions energy: -50.210 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.299 local terms energy: -83.832031 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -127.991502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.991502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.991502 (E_RNA) where: Base-Base interactions energy: -52.486 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.871 local terms energy: -74.634575 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -390.806422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.806422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.806422 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.153 local terms energy: -144.581441 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -375.865161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865161 (E_RNA) where: Base-Base interactions energy: -241.730 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.083 local terms energy: -134.052310 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -340.862009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.862009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.862009 (E_RNA) where: Base-Base interactions energy: -206.823 where: short stacking energy: -116.850 Base-Backbone interact. energy: -0.015 local terms energy: -134.023094 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -321.440900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.440900 (E_RNA) where: Base-Base interactions energy: -195.354 where: short stacking energy: -108.033 Base-Backbone interact. energy: -0.109 local terms energy: -125.977674 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -294.970817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.970817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.970817 (E_RNA) where: Base-Base interactions energy: -190.403 where: short stacking energy: -99.163 Base-Backbone interact. energy: 0.851 local terms energy: -105.418900 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -258.356023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.356023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.356023 (E_RNA) where: Base-Base interactions energy: -162.127 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.852 local terms energy: -95.376845 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -301.233513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.233513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.233513 (E_RNA) where: Base-Base interactions energy: -190.222 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.005 local terms energy: -111.007203 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -140.365897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.365897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.365897 (E_RNA) where: Base-Base interactions energy: -50.507 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.290 local terms energy: -89.568786 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -124.239121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.239121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.239121 (E_RNA) where: Base-Base interactions energy: -57.961 where: short stacking energy: -31.651 Base-Backbone interact. energy: -0.012 local terms energy: -66.266237 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -126.974687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974687 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -38.298 Base-Backbone interact. energy: -0.324 local terms energy: -77.173970 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -378.368458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.368458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368458 (E_RNA) where: Base-Base interactions energy: -244.900 where: short stacking energy: -121.976 Base-Backbone interact. energy: 2.138 local terms energy: -135.606394 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -369.320939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.320939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320939 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.029 local terms energy: -144.363614 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -365.868456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.868456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.868456 (E_RNA) where: Base-Base interactions energy: -240.396 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.131 local terms energy: -125.341146 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -326.662801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.662801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.662801 (E_RNA) where: Base-Base interactions energy: -199.846 where: short stacking energy: -122.604 Base-Backbone interact. energy: 0.628 local terms energy: -127.443876 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -301.810767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.810767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.810767 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.784 local terms energy: -121.302885 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -33.188 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -277.074064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.074064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.074064 (E_RNA) where: Base-Base interactions energy: -174.610 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.221 local terms energy: -102.243033 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -255.544389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.544389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.544389 (E_RNA) where: Base-Base interactions energy: -155.053 where: short stacking energy: -78.002 Base-Backbone interact. energy: -0.669 local terms energy: -99.822746 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -12.867 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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -138.230171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.230171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.230171 (E_RNA) where: Base-Base interactions energy: -55.688 where: short stacking energy: -47.102 Base-Backbone interact. energy: -0.304 local terms energy: -82.238051 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -125.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.012411 (E_RNA) where: Base-Base interactions energy: -39.484 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.402 local terms energy: -85.127122 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -116.977414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.977414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.977414 (E_RNA) where: Base-Base interactions energy: -39.611 where: short stacking energy: -37.912 Base-Backbone interact. energy: -1.119 local terms energy: -76.247179 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -375.274096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.274096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.274096 (E_RNA) where: Base-Base interactions energy: -246.298 where: short stacking energy: -131.736 Base-Backbone interact. energy: -1.243 local terms energy: -127.733187 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -360.927592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.927592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.927592 (E_RNA) where: Base-Base interactions energy: -223.459 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.229 local terms energy: -137.239538 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -33.162 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -329.457870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.457870 (E_RNA) where: Base-Base interactions energy: -212.515 where: short stacking energy: -100.049 Base-Backbone interact. energy: -1.140 local terms energy: -115.803141 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -325.940448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.940448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.940448 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.187 local terms energy: -114.405524 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -25.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -297.148976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.148976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.148976 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -92.696 Base-Backbone interact. energy: -1.153 local terms energy: -98.211485 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -269.147841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.147841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.147841 (E_RNA) where: Base-Base interactions energy: -161.403 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.128 local terms energy: -107.617405 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -12.471 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -215.876127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.876127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.876127 (E_RNA) where: Base-Base interactions energy: -118.806 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.404 local terms energy: -96.665752 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -174.193387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.193387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.193387 (E_RNA) where: Base-Base interactions energy: -90.468 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.055 local terms energy: -83.671056 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -181.229184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.229184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.229184 (E_RNA) where: Base-Base interactions energy: -92.540 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.295 local terms energy: -88.394409 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -114.133284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.133284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.133284 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -37.439 Base-Backbone interact. energy: -0.168 local terms energy: -63.339699 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: 5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -387.545320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.545320 (E_RNA) where: Base-Base interactions energy: -252.532 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.552 local terms energy: -134.461047 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -355.762601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.762601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.762601 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -123.252 Base-Backbone interact. energy: -0.860 local terms energy: -120.429542 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -338.258754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.258754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.258754 (E_RNA) where: Base-Base interactions energy: -216.985 where: short stacking energy: -119.006 Base-Backbone interact. energy: -0.161 local terms energy: -121.113254 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -29.874 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -307.708826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.708826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.708826 (E_RNA) where: Base-Base interactions energy: -204.873 where: short stacking energy: -115.478 Base-Backbone interact. energy: -0.045 local terms energy: -102.791260 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -308.574277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.574277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.574277 (E_RNA) where: Base-Base interactions energy: -196.801 where: short stacking energy: -90.982 Base-Backbone interact. energy: -0.124 local terms energy: -111.648629 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -268.148881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.148881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.148881 (E_RNA) where: Base-Base interactions energy: -159.111 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.035 local terms energy: -109.002643 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -219.619216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.619216 (E_RNA) where: Base-Base interactions energy: -121.563 where: short stacking energy: -67.976 Base-Backbone interact. energy: -0.216 local terms energy: -97.839692 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.487 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: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -222.516913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.516913 (E_RNA) where: Base-Base interactions energy: -129.969 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.549 local terms energy: -91.999222 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -160.727571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.727571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.727571 (E_RNA) where: Base-Base interactions energy: -83.779 where: short stacking energy: -55.856 Base-Backbone interact. energy: -0.294 local terms energy: -76.654389 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -123.791408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.791408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.791408 (E_RNA) where: Base-Base interactions energy: -34.788 where: short stacking energy: -33.316 Base-Backbone interact. energy: -0.098 local terms energy: -88.905863 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -388.374221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374221 (E_RNA) where: Base-Base interactions energy: -256.278 where: short stacking energy: -127.105 Base-Backbone interact. energy: -0.628 local terms energy: -131.467896 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -366.504108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.504108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.504108 (E_RNA) where: Base-Base interactions energy: -230.303 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.354 local terms energy: -135.847053 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.301 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -358.486191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.486191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.486191 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -124.088 Base-Backbone interact. energy: 0.100 local terms energy: -125.305324 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -314.066005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.066005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.066005 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.581 local terms energy: -113.809160 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -24.980 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: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -325.122739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.122739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.122739 (E_RNA) where: Base-Base interactions energy: -203.518 where: short stacking energy: -97.502 Base-Backbone interact. energy: 0.083 local terms energy: -121.687204 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -26.633 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -268.030414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.030414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.030414 (E_RNA) where: Base-Base interactions energy: -161.675 where: short stacking energy: -81.332 Base-Backbone interact. energy: 0.466 local terms energy: -106.820601 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -235.068003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.068003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.068003 (E_RNA) where: Base-Base interactions energy: -145.860 where: short stacking energy: -76.039 Base-Backbone interact. energy: -0.137 local terms energy: -89.070419 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -217.782193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.782193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.782193 (E_RNA) where: Base-Base interactions energy: -115.779 where: short stacking energy: -74.446 Base-Backbone interact. energy: 0.996 local terms energy: -102.999122 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -174.597964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.597964 (E_RNA) where: Base-Base interactions energy: -90.529 where: short stacking energy: -59.623 Base-Backbone interact. energy: 0.080 local terms energy: -84.148960 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -129.431143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.431143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.431143 (E_RNA) where: Base-Base interactions energy: -53.183 where: short stacking energy: -30.148 Base-Backbone interact. energy: 1.330 local terms energy: -77.577737 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: 5.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -385.935528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.935528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.935528 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -120.257 Base-Backbone interact. energy: 0.060 local terms energy: -131.859577 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -376.192665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192665 (E_RNA) where: Base-Base interactions energy: -234.668 where: short stacking energy: -130.573 Base-Backbone interact. energy: 1.357 local terms energy: -142.881758 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -356.208552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.208552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.208552 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.057 local terms energy: -129.290258 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -341.223429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.223429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.223429 (E_RNA) where: Base-Base interactions energy: -216.574 where: short stacking energy: -122.569 Base-Backbone interact. energy: -0.013 local terms energy: -124.636508 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -317.513490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.513490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.513490 (E_RNA) where: Base-Base interactions energy: -199.309 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.628 local terms energy: -117.576210 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -231.029274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.029274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.029274 (E_RNA) where: Base-Base interactions energy: -140.613 where: short stacking energy: -85.342 Base-Backbone interact. energy: -1.845 local terms energy: -88.571542 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -254.779602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.779602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.779602 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -92.805 Base-Backbone interact. energy: -0.271 local terms energy: -90.007432 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -212.777336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.777336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.777336 (E_RNA) where: Base-Base interactions energy: -114.753 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.429 local terms energy: -97.595358 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -169.158895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.158895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.158895 (E_RNA) where: Base-Base interactions energy: -85.343 where: short stacking energy: -57.567 Base-Backbone interact. energy: 0.291 local terms energy: -84.107522 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -134.989352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.989352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.989352 (E_RNA) where: Base-Base interactions energy: -60.508 where: short stacking energy: -41.334 Base-Backbone interact. energy: -0.160 local terms energy: -74.321027 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -372.717765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.717765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.717765 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.464 local terms energy: -134.311461 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -380.882312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.882312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.882312 (E_RNA) where: Base-Base interactions energy: -254.026 where: short stacking energy: -128.325 Base-Backbone interact. energy: 0.524 local terms energy: -127.380370 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -30.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -364.823779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.823779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.823779 (E_RNA) where: Base-Base interactions energy: -235.697 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.239 local terms energy: -128.887720 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -330.029206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.029206 (E_RNA) where: Base-Base interactions energy: -215.306 where: short stacking energy: -104.894 Base-Backbone interact. energy: 2.039 local terms energy: -116.762809 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -25.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -317.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.678516 (E_RNA) where: Base-Base interactions energy: -196.207 where: short stacking energy: -110.947 Base-Backbone interact. energy: 0.062 local terms energy: -121.533010 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -232.837054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.837054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.837054 (E_RNA) where: Base-Base interactions energy: -129.635 where: short stacking energy: -79.270 Base-Backbone interact. energy: -0.661 local terms energy: -102.540946 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -209.069405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.069405 (E_RNA) where: Base-Base interactions energy: -111.340 where: short stacking energy: -67.478 Base-Backbone interact. energy: 2.469 local terms energy: -100.198508 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -187.060787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.060787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.060787 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.227 local terms energy: -98.987110 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -15.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -145.444268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.444268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.444268 (E_RNA) where: Base-Base interactions energy: -52.866 where: short stacking energy: -46.155 Base-Backbone interact. energy: -0.396 local terms energy: -92.181591 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -118.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.934506 (E_RNA) where: Base-Base interactions energy: -51.746 where: short stacking energy: -46.220 Base-Backbone interact. energy: 0.524 local terms energy: -67.712322 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -372.339698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.339698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.339698 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -138.611 Base-Backbone interact. energy: -0.035 local terms energy: -136.000374 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -374.896996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.896996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.896996 (E_RNA) where: Base-Base interactions energy: -253.423 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.114 local terms energy: -121.360436 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -339.948512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.948512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.948512 (E_RNA) where: Base-Base interactions energy: -214.745 where: short stacking energy: -110.957 Base-Backbone interact. energy: -1.144 local terms energy: -124.059386 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -337.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.604267 (E_RNA) where: Base-Base interactions energy: -206.783 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.088 local terms energy: -130.732658 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -317.488975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.488975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.488975 (E_RNA) where: Base-Base interactions energy: -191.916 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.555 local terms energy: -125.017766 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -224.666782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666782 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -68.267 Base-Backbone interact. energy: -1.040 local terms energy: -103.784513 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -16.392 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -231.693982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.693982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.693982 (E_RNA) where: Base-Base interactions energy: -131.134 where: short stacking energy: -82.785 Base-Backbone interact. energy: 0.749 local terms energy: -101.308702 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -229.667796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.667796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.667796 (E_RNA) where: Base-Base interactions energy: -119.899 where: short stacking energy: -74.811 Base-Backbone interact. energy: -0.067 local terms energy: -109.701597 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -13.244 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: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -135.185570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.185570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.185570 (E_RNA) where: Base-Base interactions energy: -54.991 where: short stacking energy: -39.774 Base-Backbone interact. energy: -0.477 local terms energy: -79.717687 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -123.350551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.350551 (E_RNA) where: Base-Base interactions energy: -46.443 where: short stacking energy: -42.269 Base-Backbone interact. energy: -0.044 local terms energy: -76.863933 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -381.726520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.726520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.726520 (E_RNA) where: Base-Base interactions energy: -237.704 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.429 local terms energy: -143.593922 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -369.705453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.705453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705453 (E_RNA) where: Base-Base interactions energy: -242.483 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.593 local terms energy: -126.629828 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -338.573488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.573488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.573488 (E_RNA) where: Base-Base interactions energy: -223.993 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.234 local terms energy: -114.346980 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -343.744994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.744994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.744994 (E_RNA) where: Base-Base interactions energy: -208.647 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.013 local terms energy: -135.084449 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -314.594885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.594885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594885 (E_RNA) where: Base-Base interactions energy: -205.753 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.817 local terms energy: -108.025273 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -235.069898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.069898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.069898 (E_RNA) where: Base-Base interactions energy: -134.853 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.234 local terms energy: -99.983456 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -214.048563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.048563 (E_RNA) where: Base-Base interactions energy: -103.656 where: short stacking energy: -59.446 Base-Backbone interact. energy: -0.216 local terms energy: -110.176158 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -226.258070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.258070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.258070 (E_RNA) where: Base-Base interactions energy: -116.704 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.107 local terms energy: -109.447286 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -16.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -143.991571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.991571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.991571 (E_RNA) where: Base-Base interactions energy: -55.119 where: short stacking energy: -38.713 Base-Backbone interact. energy: -0.161 local terms energy: -88.711364 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -123.275149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.275149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.275149 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -42.934 Base-Backbone interact. energy: -0.362 local terms energy: -77.447899 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -381.922559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.922559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.922559 (E_RNA) where: Base-Base interactions energy: -242.159 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.006 local terms energy: -139.757517 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -355.966646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.966646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.966646 (E_RNA) where: Base-Base interactions energy: -227.323 where: short stacking energy: -119.710 Base-Backbone interact. energy: -0.452 local terms energy: -128.192159 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -328.431819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.431819 (E_RNA) where: Base-Base interactions energy: -205.732 where: short stacking energy: -96.716 Base-Backbone interact. energy: -0.530 local terms energy: -122.169781 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -299.966830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.966830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.966830 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -84.762 Base-Backbone interact. energy: 1.033 local terms energy: -119.407968 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -24.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -319.731726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.731726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.731726 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.067 local terms energy: -121.195470 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -246.973410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.973410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.973410 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -92.900 Base-Backbone interact. energy: 0.881 local terms energy: -109.617769 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -222.133863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.133863 (E_RNA) where: Base-Base interactions energy: -120.965 where: short stacking energy: -62.122 Base-Backbone interact. energy: -0.260 local terms energy: -100.909386 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -8.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -187.422554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.422554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.422554 (E_RNA) where: Base-Base interactions energy: -96.570 where: short stacking energy: -49.994 Base-Backbone interact. energy: -1.256 local terms energy: -89.596482 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -125.333558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.333558 (E_RNA) where: Base-Base interactions energy: -47.716 where: short stacking energy: -40.375 Base-Backbone interact. energy: 1.456 local terms energy: -79.073696 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -143.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.593790 (E_RNA) where: Base-Base interactions energy: -64.179 where: short stacking energy: -43.735 Base-Backbone interact. energy: -0.370 local terms energy: -79.044676 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -366.977985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.977985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.977985 (E_RNA) where: Base-Base interactions energy: -237.134 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.035 local terms energy: -129.809341 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.248 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -370.489058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.489058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.489058 (E_RNA) where: Base-Base interactions energy: -226.776 where: short stacking energy: -131.737 Base-Backbone interact. energy: -0.004 local terms energy: -143.708991 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -378.934506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.934506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934506 (E_RNA) where: Base-Base interactions energy: -256.308 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.335 local terms energy: -122.291518 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -31.442 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -302.761750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.761750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.761750 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.005 local terms energy: -113.370440 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -333.141091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.141091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.141091 (E_RNA) where: Base-Base interactions energy: -194.279 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.274 local terms energy: -138.587586 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -231.780788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.780788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.780788 (E_RNA) where: Base-Base interactions energy: -129.234 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.143 local terms energy: -102.403884 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -225.792702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.792702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792702 (E_RNA) where: Base-Base interactions energy: -131.571 where: short stacking energy: -82.916 Base-Backbone interact. energy: -0.086 local terms energy: -94.135751 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -159.186930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.186930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.186930 (E_RNA) where: Base-Base interactions energy: -76.813 where: short stacking energy: -65.773 Base-Backbone interact. energy: -0.067 local terms energy: -82.306870 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -127.465816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.465816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.465816 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -34.709 Base-Backbone interact. energy: -0.674 local terms energy: -82.667451 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -136.011073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.011073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.011073 (E_RNA) where: Base-Base interactions energy: -47.441 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.129 local terms energy: -88.440550 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -354.670317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.670317 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.179 local terms energy: -129.938832 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -362.640084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.640084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640084 (E_RNA) where: Base-Base interactions energy: -230.136 where: short stacking energy: -129.551 Base-Backbone interact. energy: -0.149 local terms energy: -132.355658 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -370.005714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.005714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.005714 (E_RNA) where: Base-Base interactions energy: -254.131 where: short stacking energy: -122.334 Base-Backbone interact. energy: 0.668 local terms energy: -116.542258 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -323.310633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.310633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.310633 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.128 local terms energy: -120.622642 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -311.303098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303098 (E_RNA) where: Base-Base interactions energy: -211.603 where: short stacking energy: -93.318 Base-Backbone interact. energy: -0.030 local terms energy: -99.669679 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -18.834 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -235.067342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.067342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.067342 (E_RNA) where: Base-Base interactions energy: -145.410 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.596 local terms energy: -89.061436 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -207.920466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.920466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.920466 (E_RNA) where: Base-Base interactions energy: -119.130 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.169 local terms energy: -88.621247 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -180.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.800189 (E_RNA) where: Base-Base interactions energy: -88.001 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.605 local terms energy: -92.193798 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -122.554790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.554790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.554790 (E_RNA) where: Base-Base interactions energy: -50.089 where: short stacking energy: -50.089 Base-Backbone interact. energy: -0.344 local terms energy: -72.122377 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -118.355792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.355792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.355792 (E_RNA) where: Base-Base interactions energy: -37.787 where: short stacking energy: -37.071 Base-Backbone interact. energy: 0.095 local terms energy: -80.663682 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: 1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -373.130840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.130840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.130840 (E_RNA) where: Base-Base interactions energy: -236.593 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.094 local terms energy: -136.443777 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -336.044647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.044647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.044647 (E_RNA) where: Base-Base interactions energy: -207.810 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.165 local terms energy: -128.069056 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -31.414 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -347.864421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.864421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864421 (E_RNA) where: Base-Base interactions energy: -208.340 where: short stacking energy: -125.087 Base-Backbone interact. energy: -0.054 local terms energy: -139.469762 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -362.795814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.795814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.795814 (E_RNA) where: Base-Base interactions energy: -242.817 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.212 local terms energy: -119.767033 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -318.658418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.658418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.658418 (E_RNA) where: Base-Base interactions energy: -194.315 where: short stacking energy: -94.559 Base-Backbone interact. energy: -0.717 local terms energy: -123.626354 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -28.348 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: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -247.267164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.267164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.267164 (E_RNA) where: Base-Base interactions energy: -138.436 where: short stacking energy: -88.828 Base-Backbone interact. energy: -0.655 local terms energy: -108.176662 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -20.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -192.624040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.624040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.624040 (E_RNA) where: Base-Base interactions energy: -98.162 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.292 local terms energy: -94.170390 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -182.967860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.967860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.967860 (E_RNA) where: Base-Base interactions energy: -106.315 where: short stacking energy: -56.621 Base-Backbone interact. energy: 0.964 local terms energy: -77.617225 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -8.425 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -133.682210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.682210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.682210 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.979 local terms energy: -84.794306 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -116.753968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.753968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.753968 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.327 local terms energy: -84.865457 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -362.091144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091144 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -127.043 Base-Backbone interact. energy: -0.482 local terms energy: -129.264106 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -349.301954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.301954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.301954 (E_RNA) where: Base-Base interactions energy: -227.936 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.061 local terms energy: -121.304880 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -342.153737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.153737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.153737 (E_RNA) where: Base-Base interactions energy: -220.576 where: short stacking energy: -127.855 Base-Backbone interact. energy: 0.818 local terms energy: -122.395723 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -342.167695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.167695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.167695 (E_RNA) where: Base-Base interactions energy: -224.922 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.193 local terms energy: -117.053000 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -323.694658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.694658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.694658 (E_RNA) where: Base-Base interactions energy: -203.076 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.668 local terms energy: -119.950581 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -231.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.132433 (E_RNA) where: Base-Base interactions energy: -135.975 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.312 local terms energy: -94.845343 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -192.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749128 (E_RNA) where: Base-Base interactions energy: -105.988 where: short stacking energy: -57.526 Base-Backbone interact. energy: -0.103 local terms energy: -86.658715 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -222.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.879470 (E_RNA) where: Base-Base interactions energy: -124.848 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.126 local terms energy: -97.905334 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -125.789327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.789327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.789327 (E_RNA) where: Base-Base interactions energy: -50.488 where: short stacking energy: -42.263 Base-Backbone interact. energy: -1.020 local terms energy: -74.282049 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -122.597892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.597892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.597892 (E_RNA) where: Base-Base interactions energy: -56.301 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.341 local terms energy: -65.956049 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -370.823273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.823273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823273 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.596 local terms energy: -130.473812 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -356.953748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.953748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.953748 (E_RNA) where: Base-Base interactions energy: -234.099 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.072 local terms energy: -122.782851 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -355.809741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.809741 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.715 local terms energy: -134.739276 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -316.122743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.122743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.122743 (E_RNA) where: Base-Base interactions energy: -191.597 where: short stacking energy: -104.026 Base-Backbone interact. energy: -0.318 local terms energy: -124.208486 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -297.661285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.661285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.661285 (E_RNA) where: Base-Base interactions energy: -185.976 where: short stacking energy: -89.120 Base-Backbone interact. energy: 0.874 local terms energy: -112.559128 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -228.722439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.722439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.722439 (E_RNA) where: Base-Base interactions energy: -121.366 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.739 local terms energy: -106.617798 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -218.479262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.479262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.479262 (E_RNA) where: Base-Base interactions energy: -119.705 where: short stacking energy: -75.286 Base-Backbone interact. energy: -0.172 local terms energy: -98.602050 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -15.408 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -194.823475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.823475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.823475 (E_RNA) where: Base-Base interactions energy: -99.299 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.299 local terms energy: -95.225384 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -140.470121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.470121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.470121 (E_RNA) where: Base-Base interactions energy: -64.559 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.530 local terms energy: -75.381451 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -130.005309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.005309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.005309 (E_RNA) where: Base-Base interactions energy: -62.719 where: short stacking energy: -39.384 Base-Backbone interact. energy: -0.188 local terms energy: -67.098726 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -364.611434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.611434 (E_RNA) where: Base-Base interactions energy: -220.101 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.120 local terms energy: -144.390882 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -369.610067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.610067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.610067 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.103 local terms energy: -139.931128 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -345.423429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.423429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.423429 (E_RNA) where: Base-Base interactions energy: -221.427 where: short stacking energy: -105.577 Base-Backbone interact. energy: -0.236 local terms energy: -123.761024 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -333.479807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.479807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.479807 (E_RNA) where: Base-Base interactions energy: -217.756 where: short stacking energy: -96.965 Base-Backbone interact. energy: -0.524 local terms energy: -115.200233 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -315.248518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.248518 (E_RNA) where: Base-Base interactions energy: -199.426 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.456 local terms energy: -115.366849 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -227.312079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.312079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.312079 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -82.748 Base-Backbone interact. energy: -0.207 local terms energy: -99.868118 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -207.685929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.685929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.685929 (E_RNA) where: Base-Base interactions energy: -114.815 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.175 local terms energy: -92.696035 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -184.909483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.909483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.909483 (E_RNA) where: Base-Base interactions energy: -96.193 where: short stacking energy: -46.306 Base-Backbone interact. energy: -1.288 local terms energy: -87.427836 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -127.551607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.551607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.551607 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -48.784 Base-Backbone interact. energy: -0.444 local terms energy: -78.323634 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -131.153772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.153772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.153772 (E_RNA) where: Base-Base interactions energy: -39.778 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.193 local terms energy: -91.182663 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -364.025800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.025800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.025800 (E_RNA) where: Base-Base interactions energy: -236.876 where: short stacking energy: -129.553 Base-Backbone interact. energy: -0.181 local terms energy: -126.968877 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -370.487396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.487396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.487396 (E_RNA) where: Base-Base interactions energy: -235.515 where: short stacking energy: -132.141 Base-Backbone interact. energy: -0.082 local terms energy: -134.890876 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -351.912411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.912411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.912411 (E_RNA) where: Base-Base interactions energy: -228.792 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.364 local terms energy: -122.756472 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -312.583925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.583925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.583925 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -101.417 Base-Backbone interact. energy: -1.003 local terms energy: -109.956123 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -307.205184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.205184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.205184 (E_RNA) where: Base-Base interactions energy: -182.178 where: short stacking energy: -109.398 Base-Backbone interact. energy: -0.150 local terms energy: -124.876595 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -32.721 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: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -248.965170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.965170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.965170 (E_RNA) where: Base-Base interactions energy: -140.845 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.161 local terms energy: -107.959120 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -232.429896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.429896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.429896 (E_RNA) where: Base-Base interactions energy: -133.123 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.284 local terms energy: -99.023729 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -159.793762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.793762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.793762 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.206 local terms energy: -92.626124 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -143.848862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.848862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.848862 (E_RNA) where: Base-Base interactions energy: -60.374 where: short stacking energy: -56.754 Base-Backbone interact. energy: -1.126 local terms energy: -82.348674 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -124.595116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.595116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.595116 (E_RNA) where: Base-Base interactions energy: -57.343 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.306 local terms energy: -66.945338 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -380.072523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.072523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.072523 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -136.144 Base-Backbone interact. energy: 2.464 local terms energy: -139.259702 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -359.841676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.841676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.841676 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -125.601 Base-Backbone interact. energy: -0.379 local terms energy: -128.227519 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -335.689246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.689246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.689246 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -107.515 Base-Backbone interact. energy: 0.300 local terms energy: -123.298301 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -25.508 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: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -321.957346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.957346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.957346 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -99.793 Base-Backbone interact. energy: -1.218 local terms energy: -119.140441 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -296.464070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.464070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.464070 (E_RNA) where: Base-Base interactions energy: -193.149 where: short stacking energy: -104.667 Base-Backbone interact. energy: -0.223 local terms energy: -103.092053 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -232.734988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.734988 (E_RNA) where: Base-Base interactions energy: -133.980 where: short stacking energy: -75.490 Base-Backbone interact. energy: 0.750 local terms energy: -99.504608 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -225.446238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.446238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.446238 (E_RNA) where: Base-Base interactions energy: -122.836 where: short stacking energy: -75.062 Base-Backbone interact. energy: -0.654 local terms energy: -101.956607 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -129.664708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.664708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.664708 (E_RNA) where: Base-Base interactions energy: -50.888 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.336 local terms energy: -78.440181 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: 1.072 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -133.796247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.796247 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -39.696 Base-Backbone interact. energy: -0.437 local terms energy: -71.389211 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -126.704432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.704432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.704432 (E_RNA) where: Base-Base interactions energy: -47.879 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.467 local terms energy: -78.358333 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -382.957285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.957285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.957285 (E_RNA) where: Base-Base interactions energy: -237.260 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.084 local terms energy: -145.613434 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -38.344 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -357.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.676987 (E_RNA) where: Base-Base interactions energy: -228.846 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.584 local terms energy: -128.247212 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -343.230067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.230067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.230067 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -113.922 Base-Backbone interact. energy: -0.020 local terms energy: -124.656721 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -313.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992716 (E_RNA) where: Base-Base interactions energy: -201.281 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.151 local terms energy: -112.560191 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -257.716277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.716277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.716277 (E_RNA) where: Base-Base interactions energy: -156.735 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.137 local terms energy: -100.843874 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -289.346211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.346211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.346211 (E_RNA) where: Base-Base interactions energy: -185.941 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.333 local terms energy: -103.071663 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -228.683996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.683996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.683996 (E_RNA) where: Base-Base interactions energy: -136.892 where: short stacking energy: -81.797 Base-Backbone interact. energy: -0.060 local terms energy: -91.732589 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -146.546838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.546838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.546838 (E_RNA) where: Base-Base interactions energy: -64.714 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.278 local terms energy: -81.554567 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -143.892123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.892123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.892123 (E_RNA) where: Base-Base interactions energy: -51.090 where: short stacking energy: -51.090 Base-Backbone interact. energy: 1.444 local terms energy: -94.246017 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -151.275362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.275362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.275362 (E_RNA) where: Base-Base interactions energy: -85.062 where: short stacking energy: -38.394 Base-Backbone interact. energy: 0.349 local terms energy: -66.562233 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: 4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -376.037025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.037025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037025 (E_RNA) where: Base-Base interactions energy: -237.078 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.168 local terms energy: -138.791086 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -359.447715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.447715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.447715 (E_RNA) where: Base-Base interactions energy: -224.019 where: short stacking energy: -124.197 Base-Backbone interact. energy: 0.504 local terms energy: -135.932600 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -326.557075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.557075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.557075 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.050 local terms energy: -119.705591 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -29.580 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -333.718884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.718884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.718884 (E_RNA) where: Base-Base interactions energy: -207.785 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.239 local terms energy: -125.694491 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -259.262855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.262855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.262855 (E_RNA) where: Base-Base interactions energy: -143.572 where: short stacking energy: -77.832 Base-Backbone interact. energy: -0.294 local terms energy: -115.396740 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -256.491712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.491712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.491712 (E_RNA) where: Base-Base interactions energy: -166.211 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.218 local terms energy: -90.063058 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -235.633786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.633786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.633786 (E_RNA) where: Base-Base interactions energy: -146.619 where: short stacking energy: -92.065 Base-Backbone interact. energy: 0.339 local terms energy: -89.353635 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -150.413654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.413654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.413654 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.048 local terms energy: -83.307794 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -126.854255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.854255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.854255 (E_RNA) where: Base-Base interactions energy: -52.227 where: short stacking energy: -40.036 Base-Backbone interact. energy: -0.256 local terms energy: -74.371543 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -129.422663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.422663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.422663 (E_RNA) where: Base-Base interactions energy: -46.867 where: short stacking energy: -43.744 Base-Backbone interact. energy: -0.403 local terms energy: -82.152489 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -369.183189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.183189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.183189 (E_RNA) where: Base-Base interactions energy: -225.635 where: short stacking energy: -123.772 Base-Backbone interact. energy: -0.068 local terms energy: -143.480841 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -367.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.029110 (E_RNA) where: Base-Base interactions energy: -231.532 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.101 local terms energy: -135.396141 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -347.934358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.934358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934358 (E_RNA) where: Base-Base interactions energy: -219.367 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.678 local terms energy: -127.889933 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -32.233 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: 246 Temperature: 1.050000 Total energy: -306.074555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.074555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.074555 (E_RNA) where: Base-Base interactions energy: -189.824 where: short stacking energy: -95.271 Base-Backbone interact. energy: 1.564 local terms energy: -117.814890 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -263.316899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.316899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.316899 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -88.963 Base-Backbone interact. energy: -0.164 local terms energy: -101.805931 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -261.685740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.685740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.685740 (E_RNA) where: Base-Base interactions energy: -155.873 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.133 local terms energy: -105.680252 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -176.413061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.413061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.413061 (E_RNA) where: Base-Base interactions energy: -79.192 where: short stacking energy: -56.307 Base-Backbone interact. energy: 0.112 local terms energy: -97.332661 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -208.666501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.666501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666501 (E_RNA) where: Base-Base interactions energy: -112.759 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.618 local terms energy: -95.289634 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -11.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -137.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.073354 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.391 local terms energy: -76.268469 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -119.758826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.758826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.758826 (E_RNA) where: Base-Base interactions energy: -49.260 where: short stacking energy: -23.848 Base-Backbone interact. energy: -0.498 local terms energy: -70.001487 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -371.822527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.822527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.822527 (E_RNA) where: Base-Base interactions energy: -230.186 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.002 local terms energy: -141.634261 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -39.595 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: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -356.369228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.369228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.369228 (E_RNA) where: Base-Base interactions energy: -224.385 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.111 local terms energy: -131.873626 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -32.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -335.127369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.127369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.127369 (E_RNA) where: Base-Base interactions energy: -210.762 where: short stacking energy: -103.378 Base-Backbone interact. energy: 0.121 local terms energy: -124.486281 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -276.339462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.339462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.339462 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.015 local terms energy: -118.615979 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -299.445407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.445407 (E_RNA) where: Base-Base interactions energy: -194.516 where: short stacking energy: -106.679 Base-Backbone interact. energy: -0.223 local terms energy: -104.706830 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -259.147484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.147484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.147484 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -84.835 Base-Backbone interact. energy: -0.181 local terms energy: -96.493387 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -161.477748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.477748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.477748 (E_RNA) where: Base-Base interactions energy: -65.056 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.244 local terms energy: -96.178349 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -12.504 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -214.854292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.854292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854292 (E_RNA) where: Base-Base interactions energy: -106.524 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.412 local terms energy: -107.918378 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -13.834 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: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -148.577542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.577542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.577542 (E_RNA) where: Base-Base interactions energy: -63.592 where: short stacking energy: -33.524 Base-Backbone interact. energy: -0.691 local terms energy: -84.294994 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -108.047474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047474 (E_RNA) where: Base-Base interactions energy: -34.914 where: short stacking energy: -34.273 Base-Backbone interact. energy: 0.687 local terms energy: -73.820486 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -380.383217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383217 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -134.556 Base-Backbone interact. energy: -0.119 local terms energy: -131.109585 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -345.950731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.950731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.950731 (E_RNA) where: Base-Base interactions energy: -218.906 where: short stacking energy: -114.552 Base-Backbone interact. energy: -0.150 local terms energy: -126.894115 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.058 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: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -282.837076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.837076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.837076 (E_RNA) where: Base-Base interactions energy: -173.786 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.260 local terms energy: -108.790294 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -312.761532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.761532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.761532 (E_RNA) where: Base-Base interactions energy: -198.258 where: short stacking energy: -101.393 Base-Backbone interact. energy: -0.232 local terms energy: -114.271951 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -304.232109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.232109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.232109 (E_RNA) where: Base-Base interactions energy: -193.076 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.405 local terms energy: -110.751607 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -271.064708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.064708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.064708 (E_RNA) where: Base-Base interactions energy: -160.987 where: short stacking energy: -87.045 Base-Backbone interact. energy: -0.778 local terms energy: -109.299646 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -228.542622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.542622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.542622 (E_RNA) where: Base-Base interactions energy: -136.652 where: short stacking energy: -88.798 Base-Backbone interact. energy: 0.485 local terms energy: -92.375648 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -140.390419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.390419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.390419 (E_RNA) where: Base-Base interactions energy: -60.041 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.184 local terms energy: -80.165300 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -2.525 tors. eta vs tors. theta energy: -6.002 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: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -126.163914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.163914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.163914 (E_RNA) where: Base-Base interactions energy: -51.247 where: short stacking energy: -39.711 Base-Backbone interact. energy: -0.196 local terms energy: -74.720936 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: 2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -136.315220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.315220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.315220 (E_RNA) where: Base-Base interactions energy: -56.870 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.259 local terms energy: -79.186364 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -390.066097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.066097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.066097 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.064 local terms energy: -142.620813 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -354.619385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.619385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.619385 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.129 local terms energy: -126.590907 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -30.609 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -296.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683925 (E_RNA) where: Base-Base interactions energy: -182.928 where: short stacking energy: -101.721 Base-Backbone interact. energy: 0.810 local terms energy: -114.565796 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -301.604403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.604403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.604403 (E_RNA) where: Base-Base interactions energy: -182.362 where: short stacking energy: -96.670 Base-Backbone interact. energy: -1.127 local terms energy: -118.115793 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -306.367675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.367675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.367675 (E_RNA) where: Base-Base interactions energy: -190.342 where: short stacking energy: -97.202 Base-Backbone interact. energy: 1.376 local terms energy: -117.402029 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -269.186526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.186526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.186526 (E_RNA) where: Base-Base interactions energy: -162.151 where: short stacking energy: -83.024 Base-Backbone interact. energy: -2.239 local terms energy: -104.796310 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -229.684312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.684312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.684312 (E_RNA) where: Base-Base interactions energy: -134.383 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.221 local terms energy: -95.079654 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -154.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.275463 (E_RNA) where: Base-Base interactions energy: -59.359 where: short stacking energy: -57.244 Base-Backbone interact. energy: 0.342 local terms energy: -95.257486 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -176.145375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.145375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.145375 (E_RNA) where: Base-Base interactions energy: -98.643 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.253 local terms energy: -77.249389 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -123.271721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.271721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.271721 (E_RNA) where: Base-Base interactions energy: -44.401 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.099 local terms energy: -78.771877 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -383.726438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.726438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.726438 (E_RNA) where: Base-Base interactions energy: -235.994 where: short stacking energy: -135.028 Base-Backbone interact. energy: -0.155 local terms energy: -147.577546 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.308 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -357.317233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.317233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317233 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -127.405 Base-Backbone interact. energy: -0.141 local terms energy: -127.144828 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -315.231506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.231506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231506 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -105.021 Base-Backbone interact. energy: -0.103 local terms energy: -118.763543 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -311.675512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.675512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675512 (E_RNA) where: Base-Base interactions energy: -184.458 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.484 local terms energy: -126.733798 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -292.422128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.422128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.422128 (E_RNA) where: Base-Base interactions energy: -173.291 where: short stacking energy: -90.511 Base-Backbone interact. energy: 0.430 local terms energy: -119.561210 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -292.326636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.326636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.326636 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -100.660 Base-Backbone interact. energy: 1.153 local terms energy: -104.969665 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -237.814141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.814141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.814141 (E_RNA) where: Base-Base interactions energy: -121.280 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.170 local terms energy: -116.364337 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -141.428183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.428183 (E_RNA) where: Base-Base interactions energy: -70.075 where: short stacking energy: -60.292 Base-Backbone interact. energy: -0.164 local terms energy: -71.188858 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -4.078 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -125.256985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256985 (E_RNA) where: Base-Base interactions energy: -43.180 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.326 local terms energy: -81.751194 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -126.088232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.088232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.088232 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -38.432 Base-Backbone interact. energy: 0.039 local terms energy: -75.744043 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -364.887412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.887412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.887412 (E_RNA) where: Base-Base interactions energy: -233.818 where: short stacking energy: -129.604 Base-Backbone interact. energy: -0.599 local terms energy: -130.469758 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -346.068834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.068834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.068834 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.702 local terms energy: -125.402194 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -302.816886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.816886 (E_RNA) where: Base-Base interactions energy: -187.604 where: short stacking energy: -88.979 Base-Backbone interact. energy: -0.107 local terms energy: -115.105710 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -280.225681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.225681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.225681 (E_RNA) where: Base-Base interactions energy: -156.906 where: short stacking energy: -93.106 Base-Backbone interact. energy: -0.216 local terms energy: -123.103186 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -291.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.365777 (E_RNA) where: Base-Base interactions energy: -172.101 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.935 local terms energy: -118.329893 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -303.709182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.709182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.709182 (E_RNA) where: Base-Base interactions energy: -183.642 where: short stacking energy: -99.528 Base-Backbone interact. energy: -0.197 local terms energy: -119.870058 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.392 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: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -225.315578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.315578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.315578 (E_RNA) where: Base-Base interactions energy: -134.964 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.750 local terms energy: -89.601569 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -146.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.078042 (E_RNA) where: Base-Base interactions energy: -68.898 where: short stacking energy: -44.448 Base-Backbone interact. energy: -0.410 local terms energy: -76.769963 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -127.135213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.135213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.135213 (E_RNA) where: Base-Base interactions energy: -43.054 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.518 local terms energy: -83.563042 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -121.710754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.710754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.710754 (E_RNA) where: Base-Base interactions energy: -44.786 where: short stacking energy: -37.398 Base-Backbone interact. energy: -0.261 local terms energy: -76.663094 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -9.719 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: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -366.264205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.264205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.264205 (E_RNA) where: Base-Base interactions energy: -235.861 where: short stacking energy: -132.906 Base-Backbone interact. energy: -0.339 local terms energy: -130.064516 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -356.964381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.964381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.964381 (E_RNA) where: Base-Base interactions energy: -224.860 where: short stacking energy: -128.334 Base-Backbone interact. energy: -0.055 local terms energy: -132.049032 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -327.218809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.218809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.218809 (E_RNA) where: Base-Base interactions energy: -203.196 where: short stacking energy: -104.984 Base-Backbone interact. energy: -0.360 local terms energy: -123.663546 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -275.293204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.293204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.293204 (E_RNA) where: Base-Base interactions energy: -163.096 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.483 local terms energy: -111.713751 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -295.544916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.544916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.544916 (E_RNA) where: Base-Base interactions energy: -194.322 where: short stacking energy: -103.930 Base-Backbone interact. energy: 3.750 local terms energy: -104.973479 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -27.234 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -282.970946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.970946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.970946 (E_RNA) where: Base-Base interactions energy: -174.088 where: short stacking energy: -86.301 Base-Backbone interact. energy: 0.172 local terms energy: -109.054913 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -237.252596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.252596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.252596 (E_RNA) where: Base-Base interactions energy: -142.768 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.404 local terms energy: -94.080261 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -155.596172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.596172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.596172 (E_RNA) where: Base-Base interactions energy: -65.371 where: short stacking energy: -60.723 Base-Backbone interact. energy: 1.676 local terms energy: -91.900654 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -146.604508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.604508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.604508 (E_RNA) where: Base-Base interactions energy: -53.747 where: short stacking energy: -50.617 Base-Backbone interact. energy: -0.546 local terms energy: -92.312201 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -15.451 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: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -122.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.470254 (E_RNA) where: Base-Base interactions energy: -47.291 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.619 local terms energy: -74.560658 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -369.627650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.627650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.627650 (E_RNA) where: Base-Base interactions energy: -234.488 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.089 local terms energy: -135.050445 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -360.186271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.186271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.186271 (E_RNA) where: Base-Base interactions energy: -234.721 where: short stacking energy: -132.151 Base-Backbone interact. energy: -0.172 local terms energy: -125.293392 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -339.326265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.326265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.326265 (E_RNA) where: Base-Base interactions energy: -216.885 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.469 local terms energy: -121.972310 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -321.051082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.051082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.051082 (E_RNA) where: Base-Base interactions energy: -207.786 where: short stacking energy: -110.310 Base-Backbone interact. energy: 0.015 local terms energy: -113.279855 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -22.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -286.849811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.849811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.849811 (E_RNA) where: Base-Base interactions energy: -175.356 where: short stacking energy: -97.875 Base-Backbone interact. energy: -0.468 local terms energy: -111.025901 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -266.559206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.559206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.559206 (E_RNA) where: Base-Base interactions energy: -165.580 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.196 local terms energy: -100.783706 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -289.694516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694516 (E_RNA) where: Base-Base interactions energy: -176.566 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.258 local terms energy: -112.870477 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -149.747135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.747135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.747135 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.960 local terms energy: -78.642165 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -151.594823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.594823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.594823 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -44.663 Base-Backbone interact. energy: 0.423 local terms energy: -92.191611 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -145.327837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.327837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.327837 (E_RNA) where: Base-Base interactions energy: -80.952 where: short stacking energy: -53.718 Base-Backbone interact. energy: 1.561 local terms energy: -65.937023 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -366.174310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.174310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.174310 (E_RNA) where: Base-Base interactions energy: -241.861 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.077 local terms energy: -124.236164 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -365.867477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.867477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.867477 (E_RNA) where: Base-Base interactions energy: -230.291 where: short stacking energy: -126.875 Base-Backbone interact. energy: -0.093 local terms energy: -135.482624 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -32.144 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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -344.055618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.055618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.055618 (E_RNA) where: Base-Base interactions energy: -219.355 where: short stacking energy: -119.514 Base-Backbone interact. energy: -1.633 local terms energy: -123.067550 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -327.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.095338 (E_RNA) where: Base-Base interactions energy: -212.292 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.428 local terms energy: -114.375028 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -278.349010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.349010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.349010 (E_RNA) where: Base-Base interactions energy: -170.187 where: short stacking energy: -92.121 Base-Backbone interact. energy: -1.177 local terms energy: -106.984409 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -22.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -249.339317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.339317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.339317 (E_RNA) where: Base-Base interactions energy: -145.186 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.472 local terms energy: -103.681513 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -245.898940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.898940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.898940 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.065 local terms energy: -87.634631 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -10.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -130.947002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.947002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.947002 (E_RNA) where: Base-Base interactions energy: -48.228 where: short stacking energy: -42.404 Base-Backbone interact. energy: 1.530 local terms energy: -84.248571 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -140.424545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.424545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.424545 (E_RNA) where: Base-Base interactions energy: -53.410 where: short stacking energy: -44.140 Base-Backbone interact. energy: -0.143 local terms energy: -86.871427 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -130.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.995459 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.072 local terms energy: -75.793883 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -369.004404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.004404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.004404 (E_RNA) where: Base-Base interactions energy: -228.143 where: short stacking energy: -133.720 Base-Backbone interact. energy: 0.528 local terms energy: -141.390232 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -359.381621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.381621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.381621 (E_RNA) where: Base-Base interactions energy: -239.203 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.122 local terms energy: -120.056351 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -331.855773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.855773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.855773 (E_RNA) where: Base-Base interactions energy: -217.908 where: short stacking energy: -114.955 Base-Backbone interact. energy: -0.144 local terms energy: -113.803974 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -300.327673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.327673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.327673 (E_RNA) where: Base-Base interactions energy: -175.624 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.277 local terms energy: -124.426413 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -28.193 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -311.413095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.413095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.413095 (E_RNA) where: Base-Base interactions energy: -195.121 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.584 local terms energy: -115.708170 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -244.769918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.769918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769918 (E_RNA) where: Base-Base interactions energy: -149.723 where: short stacking energy: -74.730 Base-Backbone interact. energy: -0.763 local terms energy: -94.283497 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -220.894434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.894434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.894434 (E_RNA) where: Base-Base interactions energy: -111.000 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.343 local terms energy: -109.551964 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -134.532563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.532563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.532563 (E_RNA) where: Base-Base interactions energy: -54.649 where: short stacking energy: -54.649 Base-Backbone interact. energy: -0.196 local terms energy: -79.687253 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -133.280378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.280378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.280378 (E_RNA) where: Base-Base interactions energy: -53.615 where: short stacking energy: -28.560 Base-Backbone interact. energy: 0.257 local terms energy: -79.921866 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: 0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -144.662490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.662490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.662490 (E_RNA) where: Base-Base interactions energy: -63.333 where: short stacking energy: -43.939 Base-Backbone interact. energy: -0.231 local terms energy: -81.098070 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -373.470172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.470172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.470172 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -128.516 Base-Backbone interact. energy: -0.825 local terms energy: -138.703421 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -34.114 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: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -358.243781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.243781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.243781 (E_RNA) where: Base-Base interactions energy: -223.705 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.048 local terms energy: -134.491343 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -323.531561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.531561 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.174 local terms energy: -117.413224 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -25.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -300.146049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.146049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.146049 (E_RNA) where: Base-Base interactions energy: -192.243 where: short stacking energy: -108.155 Base-Backbone interact. energy: 0.552 local terms energy: -108.455589 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -325.380754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.380754 (E_RNA) where: Base-Base interactions energy: -215.076 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.803 local terms energy: -109.501683 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -263.082830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.082830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.082830 (E_RNA) where: Base-Base interactions energy: -153.217 where: short stacking energy: -77.904 Base-Backbone interact. energy: -0.472 local terms energy: -109.393633 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -162.046874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.046874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.046874 (E_RNA) where: Base-Base interactions energy: -74.519 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.247 local terms energy: -87.280251 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -6.825 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: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -180.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667513 (E_RNA) where: Base-Base interactions energy: -89.021 where: short stacking energy: -64.291 Base-Backbone interact. energy: 0.458 local terms energy: -92.104022 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -136.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.028026 (E_RNA) where: Base-Base interactions energy: -53.666 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.079 local terms energy: -82.283097 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -10.539 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: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -130.655770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.655770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.655770 (E_RNA) where: Base-Base interactions energy: -44.699 where: short stacking energy: -33.965 Base-Backbone interact. energy: -0.257 local terms energy: -85.699702 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -15.343 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: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -373.575421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.575421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.575421 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -129.980 Base-Backbone interact. energy: -0.017 local terms energy: -144.314425 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -352.827119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.827119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.827119 (E_RNA) where: Base-Base interactions energy: -216.593 where: short stacking energy: -106.496 Base-Backbone interact. energy: -0.223 local terms energy: -136.010893 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -324.845416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.845416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.845416 (E_RNA) where: Base-Base interactions energy: -206.857 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.347 local terms energy: -117.641769 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -334.781261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.781261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.781261 (E_RNA) where: Base-Base interactions energy: -215.752 where: short stacking energy: -112.152 Base-Backbone interact. energy: -0.478 local terms energy: -118.551672 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -27.290 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -305.337114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.337114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.337114 (E_RNA) where: Base-Base interactions energy: -191.360 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.527 local terms energy: -113.450269 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -274.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.035032 (E_RNA) where: Base-Base interactions energy: -171.132 where: short stacking energy: -87.608 Base-Backbone interact. energy: -0.110 local terms energy: -102.792791 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -152.324089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.324089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.324089 (E_RNA) where: Base-Base interactions energy: -75.971 where: short stacking energy: -59.020 Base-Backbone interact. energy: 0.501 local terms energy: -76.853757 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -209.216354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.216354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.216354 (E_RNA) where: Base-Base interactions energy: -103.268 where: short stacking energy: -69.593 Base-Backbone interact. energy: 0.339 local terms energy: -106.287564 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -136.623208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.623208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.623208 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -42.845 Base-Backbone interact. energy: -0.392 local terms energy: -84.486329 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -13.564 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: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -118.869236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.869236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.869236 (E_RNA) where: Base-Base interactions energy: -55.979 where: short stacking energy: -49.536 Base-Backbone interact. energy: 0.365 local terms energy: -63.255923 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -367.317892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.317892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317892 (E_RNA) where: Base-Base interactions energy: -228.220 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.048 local terms energy: -139.049842 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -353.571809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.571809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.571809 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.050 local terms energy: -121.796493 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -362.439161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.439161 (E_RNA) where: Base-Base interactions energy: -237.520 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.176 local terms energy: -124.742845 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -322.372245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372245 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.045 local terms energy: -117.606716 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -316.243769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.243769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.243769 (E_RNA) where: Base-Base interactions energy: -194.168 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.167 local terms energy: -121.909093 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -260.179267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.179267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.179267 (E_RNA) where: Base-Base interactions energy: -171.286 where: short stacking energy: -81.981 Base-Backbone interact. energy: -0.489 local terms energy: -88.404568 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -175.606271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.606271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.606271 (E_RNA) where: Base-Base interactions energy: -83.314 where: short stacking energy: -55.182 Base-Backbone interact. energy: 0.601 local terms energy: -92.893218 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -150.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.046422 (E_RNA) where: Base-Base interactions energy: -88.197 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.408 local terms energy: -61.441690 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -125.221515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.221515 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.240 local terms energy: -87.950847 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.847 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -128.713205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.713205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.713205 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -47.601 Base-Backbone interact. energy: 2.495 local terms energy: -80.534050 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -1.371 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: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -376.406863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.406863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.406863 (E_RNA) where: Base-Base interactions energy: -242.802 where: short stacking energy: -135.903 Base-Backbone interact. energy: -0.150 local terms energy: -133.454661 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -341.216376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.216376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.216376 (E_RNA) where: Base-Base interactions energy: -215.589 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.199 local terms energy: -125.427859 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -325.178033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.178033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.178033 (E_RNA) where: Base-Base interactions energy: -210.697 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.162 local terms energy: -114.318519 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -27.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -293.573057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.573057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.573057 (E_RNA) where: Base-Base interactions energy: -184.430 where: short stacking energy: -101.919 Base-Backbone interact. energy: -0.141 local terms energy: -109.001958 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -306.892095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.892095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.892095 (E_RNA) where: Base-Base interactions energy: -190.116 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.094 local terms energy: -116.682278 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -232.263699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.263699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.263699 (E_RNA) where: Base-Base interactions energy: -129.163 where: short stacking energy: -80.051 Base-Backbone interact. energy: 0.084 local terms energy: -103.184897 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -15.295 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -142.772314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.772314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.772314 (E_RNA) where: Base-Base interactions energy: -58.159 where: short stacking energy: -42.738 Base-Backbone interact. energy: -0.146 local terms energy: -84.467843 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -9.443 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -151.011060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.011060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.011060 (E_RNA) where: Base-Base interactions energy: -66.503 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.173 local terms energy: -84.334394 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -9.190 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: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -136.976678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.976678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.976678 (E_RNA) where: Base-Base interactions energy: -54.737 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.326 local terms energy: -81.914056 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -129.500725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.500725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.500725 (E_RNA) where: Base-Base interactions energy: -49.110 where: short stacking energy: -41.136 Base-Backbone interact. energy: -0.485 local terms energy: -79.905001 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -386.545994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.545994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.545994 (E_RNA) where: Base-Base interactions energy: -235.803 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.734 local terms energy: -150.009000 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -38.104 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: 2, replica: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -342.282181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.282181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.282181 (E_RNA) where: Base-Base interactions energy: -215.496 where: short stacking energy: -111.834 Base-Backbone interact. energy: -0.636 local terms energy: -126.150637 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.380 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: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -348.818534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.818534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.818534 (E_RNA) where: Base-Base interactions energy: -219.962 where: short stacking energy: -113.638 Base-Backbone interact. energy: 0.053 local terms energy: -128.909995 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -28.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -294.740770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.740770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.740770 (E_RNA) where: Base-Base interactions energy: -189.548 where: short stacking energy: -101.121 Base-Backbone interact. energy: -0.297 local terms energy: -104.895511 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -301.549708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.549708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.549708 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -93.874 Base-Backbone interact. energy: -0.083 local terms energy: -105.814369 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -243.272540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.272540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.272540 (E_RNA) where: Base-Base interactions energy: -132.944 where: short stacking energy: -84.590 Base-Backbone interact. energy: -0.461 local terms energy: -109.867037 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -18.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -159.748539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.748539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.748539 (E_RNA) where: Base-Base interactions energy: -73.253 where: short stacking energy: -61.832 Base-Backbone interact. energy: 0.851 local terms energy: -87.346795 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -173.934106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.934106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.934106 (E_RNA) where: Base-Base interactions energy: -78.340 where: short stacking energy: -59.984 Base-Backbone interact. energy: 0.659 local terms energy: -96.253322 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -131.249158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.249158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.249158 (E_RNA) where: Base-Base interactions energy: -46.005 where: short stacking energy: -40.631 Base-Backbone interact. energy: 0.823 local terms energy: -86.067808 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -119.771368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.771368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.771368 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.190 local terms energy: -75.011381 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -4.848 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -378.836183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.836183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.836183 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -138.952 Base-Backbone interact. energy: -0.337 local terms energy: -139.449393 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -352.105361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.105361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.105361 (E_RNA) where: Base-Base interactions energy: -224.393 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.155 local terms energy: -127.557502 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -311.229147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.229147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.229147 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -90.114 Base-Backbone interact. energy: -1.706 local terms energy: -120.733212 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -286.386037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.386037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.386037 (E_RNA) where: Base-Base interactions energy: -167.769 where: short stacking energy: -93.869 Base-Backbone interact. energy: -0.419 local terms energy: -118.198356 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -296.441995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.441995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.441995 (E_RNA) where: Base-Base interactions energy: -178.191 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.338 local terms energy: -117.913128 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -248.384335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.384335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.384335 (E_RNA) where: Base-Base interactions energy: -139.192 where: short stacking energy: -88.444 Base-Backbone interact. energy: 0.033 local terms energy: -109.225326 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -147.170049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.170049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.170049 (E_RNA) where: Base-Base interactions energy: -50.742 where: short stacking energy: -40.705 Base-Backbone interact. energy: -0.540 local terms energy: -95.887719 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -15.680 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -137.925425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.925425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.925425 (E_RNA) where: Base-Base interactions energy: -58.462 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.115 local terms energy: -79.347696 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -146.774891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.774891 (E_RNA) where: Base-Base interactions energy: -66.618 where: short stacking energy: -61.706 Base-Backbone interact. energy: -0.209 local terms energy: -79.947219 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -162.789926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.789926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.789926 (E_RNA) where: Base-Base interactions energy: -65.851 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.302 local terms energy: -96.636498 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -11.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -380.329823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.329823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.329823 (E_RNA) where: Base-Base interactions energy: -236.556 where: short stacking energy: -134.009 Base-Backbone interact. energy: -0.068 local terms energy: -143.706247 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -361.665259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.665259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.665259 (E_RNA) where: Base-Base interactions energy: -221.827 where: short stacking energy: -125.953 Base-Backbone interact. energy: -0.040 local terms energy: -139.797703 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -347.126480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.126480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.126480 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -109.289 Base-Backbone interact. energy: -0.631 local terms energy: -124.251875 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -300.969302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.969302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.969302 (E_RNA) where: Base-Base interactions energy: -192.094 where: short stacking energy: -101.427 Base-Backbone interact. energy: 3.558 local terms energy: -112.434115 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -255.434859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.434859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.434859 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -70.900 Base-Backbone interact. energy: -0.804 local terms energy: -98.126532 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -225.852348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.852348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.852348 (E_RNA) where: Base-Base interactions energy: -124.664 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.530 local terms energy: -100.658073 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -147.806613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.806613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.806613 (E_RNA) where: Base-Base interactions energy: -68.300 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.424 local terms energy: -79.081817 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -10.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -135.699561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.699561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.699561 (E_RNA) where: Base-Base interactions energy: -55.609 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.038 local terms energy: -80.053072 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -176.481735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.481735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.481735 (E_RNA) where: Base-Base interactions energy: -97.806 where: short stacking energy: -60.923 Base-Backbone interact. energy: 2.036 local terms energy: -80.711740 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -123.927449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.927449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.927449 (E_RNA) where: Base-Base interactions energy: -37.456 where: short stacking energy: -34.160 Base-Backbone interact. energy: 0.880 local terms energy: -87.351426 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: 0.936 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -369.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.817147 (E_RNA) where: Base-Base interactions energy: -234.932 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.027 local terms energy: -134.858054 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -345.096758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.096758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.096758 (E_RNA) where: Base-Base interactions energy: -222.868 where: short stacking energy: -110.166 Base-Backbone interact. energy: -1.018 local terms energy: -121.210122 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -353.096190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.096190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.096190 (E_RNA) where: Base-Base interactions energy: -212.901 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.105 local terms energy: -140.089632 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -298.139618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.139618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.139618 (E_RNA) where: Base-Base interactions energy: -197.300 where: short stacking energy: -89.733 Base-Backbone interact. energy: 0.125 local terms energy: -100.964189 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -282.262568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.262568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262568 (E_RNA) where: Base-Base interactions energy: -173.846 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.361 local terms energy: -108.055980 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -236.871488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.871488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.871488 (E_RNA) where: Base-Base interactions energy: -131.790 where: short stacking energy: -79.951 Base-Backbone interact. energy: 1.706 local terms energy: -106.788280 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -141.029668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.029668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.029668 (E_RNA) where: Base-Base interactions energy: -71.074 where: short stacking energy: -41.278 Base-Backbone interact. energy: -0.901 local terms energy: -69.054508 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -187.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.479935 (E_RNA) where: Base-Base interactions energy: -94.135 where: short stacking energy: -67.634 Base-Backbone interact. energy: 0.494 local terms energy: -93.839337 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -145.032941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.032941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.032941 (E_RNA) where: Base-Base interactions energy: -59.255 where: short stacking energy: -57.067 Base-Backbone interact. energy: -0.537 local terms energy: -85.240453 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -120.574726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.574726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.574726 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.528 local terms energy: -68.014704 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -380.154113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154113 (E_RNA) where: Base-Base interactions energy: -242.994 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.011 local terms energy: -137.148338 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -39.291 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: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -338.115791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.115791 (E_RNA) where: Base-Base interactions energy: -221.156 where: short stacking energy: -114.085 Base-Backbone interact. energy: 0.388 local terms energy: -117.348280 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -356.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.705971 (E_RNA) where: Base-Base interactions energy: -226.223 where: short stacking energy: -125.371 Base-Backbone interact. energy: -0.019 local terms energy: -130.464427 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -292.781008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.781008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.781008 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -89.539 Base-Backbone interact. energy: 0.252 local terms energy: -104.360112 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -245.754479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.754479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.754479 (E_RNA) where: Base-Base interactions energy: -140.892 where: short stacking energy: -74.778 Base-Backbone interact. energy: -0.001 local terms energy: -104.861815 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -17.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -271.546386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.546386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.546386 (E_RNA) where: Base-Base interactions energy: -180.704 where: short stacking energy: -79.797 Base-Backbone interact. energy: -0.496 local terms energy: -90.346333 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -182.272054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.272054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.272054 (E_RNA) where: Base-Base interactions energy: -101.891 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.344 local terms energy: -80.036303 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -160.253747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.253747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.253747 (E_RNA) where: Base-Base interactions energy: -71.225 where: short stacking energy: -60.642 Base-Backbone interact. energy: -0.857 local terms energy: -88.171636 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -130.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.635017 (E_RNA) where: Base-Base interactions energy: -52.447 where: short stacking energy: -32.919 Base-Backbone interact. energy: 0.041 local terms energy: -78.229304 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -127.720308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.720308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.720308 (E_RNA) where: Base-Base interactions energy: -51.561 where: short stacking energy: -48.796 Base-Backbone interact. energy: 0.784 local terms energy: -76.943053 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -370.921952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.921952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.921952 (E_RNA) where: Base-Base interactions energy: -237.834 where: short stacking energy: -134.305 Base-Backbone interact. energy: 0.466 local terms energy: -133.554312 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -361.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.864441 (E_RNA) where: Base-Base interactions energy: -229.071 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.086 local terms energy: -132.707454 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -327.948939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.948939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.948939 (E_RNA) where: Base-Base interactions energy: -215.099 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.407 local terms energy: -112.442880 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -24.705 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -291.916926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.916926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.916926 (E_RNA) where: Base-Base interactions energy: -176.529 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.285 local terms energy: -115.103076 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -272.901661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.901661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.901661 (E_RNA) where: Base-Base interactions energy: -168.667 where: short stacking energy: -102.723 Base-Backbone interact. energy: 0.336 local terms energy: -104.571343 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -243.771265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771265 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.120 local terms energy: -92.448976 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -12.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -192.667485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.667485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.667485 (E_RNA) where: Base-Base interactions energy: -96.637 where: short stacking energy: -68.702 Base-Backbone interact. energy: -0.668 local terms energy: -95.362797 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -153.038752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.038752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.038752 (E_RNA) where: Base-Base interactions energy: -62.293 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.009 local terms energy: -90.737570 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -133.176800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.176800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.176800 (E_RNA) where: Base-Base interactions energy: -60.721 where: short stacking energy: -37.466 Base-Backbone interact. energy: -1.229 local terms energy: -71.226731 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: 3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -122.044393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.044393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.044393 (E_RNA) where: Base-Base interactions energy: -46.129 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.030 local terms energy: -75.885753 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -369.327132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.327132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.327132 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.017 local terms energy: -137.064067 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -352.305023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.305023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.305023 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -118.947 Base-Backbone interact. energy: 0.203 local terms energy: -121.564167 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -313.347615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.347615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.347615 (E_RNA) where: Base-Base interactions energy: -194.691 where: short stacking energy: -97.357 Base-Backbone interact. energy: 0.635 local terms energy: -119.291059 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -316.423381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.423381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.423381 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -91.467 Base-Backbone interact. energy: 1.262 local terms energy: -119.153294 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -261.912684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.912684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.912684 (E_RNA) where: Base-Base interactions energy: -158.537 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.155 local terms energy: -103.220528 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -230.381029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.381029 (E_RNA) where: Base-Base interactions energy: -143.363 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.597 local terms energy: -86.421317 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -158.180199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.180199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.180199 (E_RNA) where: Base-Base interactions energy: -59.106 where: short stacking energy: -59.106 Base-Backbone interact. energy: -0.531 local terms energy: -98.543931 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -163.927611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.927611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.927611 (E_RNA) where: Base-Base interactions energy: -81.854 where: short stacking energy: -53.023 Base-Backbone interact. energy: -0.234 local terms energy: -81.839524 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -128.306882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.306882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.306882 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -38.117 Base-Backbone interact. energy: -0.327 local terms energy: -82.262964 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -123.081190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.081190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.081190 (E_RNA) where: Base-Base interactions energy: -47.083 where: short stacking energy: -46.219 Base-Backbone interact. energy: 1.337 local terms energy: -77.335085 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -370.243830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.243830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.243830 (E_RNA) where: Base-Base interactions energy: -232.929 where: short stacking energy: -130.002 Base-Backbone interact. energy: -0.220 local terms energy: -137.094642 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -38.769 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: 267 Temperature: 0.950000 Total energy: -356.539693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.539693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.539693 (E_RNA) where: Base-Base interactions energy: -224.650 where: short stacking energy: -125.303 Base-Backbone interact. energy: 0.442 local terms energy: -132.331215 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -296.202999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.202999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.202999 (E_RNA) where: Base-Base interactions energy: -177.375 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.955 local terms energy: -117.872321 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -286.324369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.324369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.324369 (E_RNA) where: Base-Base interactions energy: -178.825 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.084 local terms energy: -107.414969 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -299.673850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.673850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.673850 (E_RNA) where: Base-Base interactions energy: -182.551 where: short stacking energy: -88.431 Base-Backbone interact. energy: -1.059 local terms energy: -116.063927 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -254.613394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613394 (E_RNA) where: Base-Base interactions energy: -144.836 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.344 local terms energy: -109.433067 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -145.457940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.457940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.457940 (E_RNA) where: Base-Base interactions energy: -62.592 where: short stacking energy: -54.761 Base-Backbone interact. energy: 1.485 local terms energy: -84.350915 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -143.255358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.255358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.255358 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.458 local terms energy: -72.711509 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -140.393156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.393156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.393156 (E_RNA) where: Base-Base interactions energy: -48.299 where: short stacking energy: -46.773 Base-Backbone interact. energy: -0.761 local terms energy: -91.333608 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -123.284418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.284418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.284418 (E_RNA) where: Base-Base interactions energy: -54.330 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.248 local terms energy: -68.706377 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -2.724 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -362.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.651799 (E_RNA) where: Base-Base interactions energy: -222.946 where: short stacking energy: -120.663 Base-Backbone interact. energy: -0.061 local terms energy: -139.644637 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -361.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.182531 (E_RNA) where: Base-Base interactions energy: -221.397 where: short stacking energy: -124.636 Base-Backbone interact. energy: -0.520 local terms energy: -139.265913 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -318.803903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.803903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.803903 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.146 local terms energy: -120.777961 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -294.362734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.362734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.362734 (E_RNA) where: Base-Base interactions energy: -175.864 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.160 local terms energy: -118.337848 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -287.736219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.736219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.736219 (E_RNA) where: Base-Base interactions energy: -182.615 where: short stacking energy: -87.453 Base-Backbone interact. energy: -0.891 local terms energy: -104.230836 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -20.514 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: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -253.825569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.825569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.825569 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.032 local terms energy: -111.788879 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -174.796696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.796696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.796696 (E_RNA) where: Base-Base interactions energy: -78.729 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.623 local terms energy: -95.444993 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -172.336500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.336500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.336500 (E_RNA) where: Base-Base interactions energy: -83.150 where: short stacking energy: -53.250 Base-Backbone interact. energy: -0.371 local terms energy: -88.815212 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -10.772 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -148.361612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.361612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.361612 (E_RNA) where: Base-Base interactions energy: -69.357 where: short stacking energy: -39.121 Base-Backbone interact. energy: 0.026 local terms energy: -79.031053 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -132.198776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.198776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.198776 (E_RNA) where: Base-Base interactions energy: -42.544 where: short stacking energy: -42.307 Base-Backbone interact. energy: 0.644 local terms energy: -90.298202 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -366.507178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.507178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.507178 (E_RNA) where: Base-Base interactions energy: -229.115 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.275 local terms energy: -137.117037 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -359.642959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.642959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.642959 (E_RNA) where: Base-Base interactions energy: -217.202 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.423 local terms energy: -142.017345 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -37.804 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -322.438776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.438776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.438776 (E_RNA) where: Base-Base interactions energy: -192.633 where: short stacking energy: -114.776 Base-Backbone interact. energy: 1.412 local terms energy: -131.217724 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -343.471822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.471822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.471822 (E_RNA) where: Base-Base interactions energy: -215.594 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.652 local terms energy: -127.225206 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -267.603664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.603664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.603664 (E_RNA) where: Base-Base interactions energy: -163.902 where: short stacking energy: -93.305 Base-Backbone interact. energy: -0.848 local terms energy: -102.853613 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -240.529788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.529788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.529788 (E_RNA) where: Base-Base interactions energy: -141.450 where: short stacking energy: -86.001 Base-Backbone interact. energy: 1.226 local terms energy: -100.306141 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -141.306239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.306239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.306239 (E_RNA) where: Base-Base interactions energy: -45.998 where: short stacking energy: -41.769 Base-Backbone interact. energy: -0.782 local terms energy: -94.525576 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: 2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -174.949194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.949194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.949194 (E_RNA) where: Base-Base interactions energy: -82.057 where: short stacking energy: -58.273 Base-Backbone interact. energy: -1.450 local terms energy: -91.442596 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -160.149568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.149568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.149568 (E_RNA) where: Base-Base interactions energy: -76.262 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.168 local terms energy: -83.719186 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -2.751 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -128.319990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.319990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.319990 (E_RNA) where: Base-Base interactions energy: -67.767 where: short stacking energy: -41.655 Base-Backbone interact. energy: -0.595 local terms energy: -59.957937 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: 3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -377.744322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744322 (E_RNA) where: Base-Base interactions energy: -239.022 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.019 local terms energy: -138.703563 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.711 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -361.909306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.909306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.909306 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -125.185 Base-Backbone interact. energy: 0.553 local terms energy: -133.071748 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -354.434586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.434586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.434586 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -115.988 Base-Backbone interact. energy: 0.532 local terms energy: -124.318533 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -32.442 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -308.428097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.428097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.428097 (E_RNA) where: Base-Base interactions energy: -191.084 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.140 local terms energy: -117.204455 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -26.599 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: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -250.375487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.375487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.375487 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -90.383 Base-Backbone interact. energy: -1.211 local terms energy: -118.212776 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -23.334 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -271.131463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.131463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.131463 (E_RNA) where: Base-Base interactions energy: -157.167 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.046 local terms energy: -113.917950 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -143.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.473280 (E_RNA) where: Base-Base interactions energy: -59.558 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.277 local terms energy: -83.638643 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -171.533119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.533119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.533119 (E_RNA) where: Base-Base interactions energy: -96.865 where: short stacking energy: -69.251 Base-Backbone interact. energy: -0.545 local terms energy: -74.123148 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -143.852335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.852335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.852335 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -39.598 Base-Backbone interact. energy: 1.205 local terms energy: -80.287423 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -125.731183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.731183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.731183 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -37.925 Base-Backbone interact. energy: 3.061 local terms energy: -78.758279 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -377.726762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.726762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.726762 (E_RNA) where: Base-Base interactions energy: -240.445 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.063 local terms energy: -137.219369 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -361.029369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.029369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.029369 (E_RNA) where: Base-Base interactions energy: -224.079 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.423 local terms energy: -136.527271 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -353.612686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.612686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.612686 (E_RNA) where: Base-Base interactions energy: -225.081 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.461 local terms energy: -128.071083 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -27.284 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -325.089805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.089805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.089805 (E_RNA) where: Base-Base interactions energy: -210.475 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.180 local terms energy: -114.434799 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -29.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -264.709348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.709348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.709348 (E_RNA) where: Base-Base interactions energy: -145.163 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.140 local terms energy: -119.406236 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -162.865344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.865344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.865344 (E_RNA) where: Base-Base interactions energy: -72.858 where: short stacking energy: -51.110 Base-Backbone interact. energy: -0.381 local terms energy: -89.626637 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -241.556114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.556114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556114 (E_RNA) where: Base-Base interactions energy: -138.511 where: short stacking energy: -71.313 Base-Backbone interact. energy: 2.327 local terms energy: -105.372462 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -10.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -158.066780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.066780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.066780 (E_RNA) where: Base-Base interactions energy: -81.268 where: short stacking energy: -49.439 Base-Backbone interact. energy: -0.318 local terms energy: -76.481480 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -128.733178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.733178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.733178 (E_RNA) where: Base-Base interactions energy: -47.945 where: short stacking energy: -41.258 Base-Backbone interact. energy: -0.311 local terms energy: -80.476428 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: 4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -161.832421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.832421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.832421 (E_RNA) where: Base-Base interactions energy: -82.904 where: short stacking energy: -49.180 Base-Backbone interact. energy: -0.372 local terms energy: -78.555688 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -360.321638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.321638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.321638 (E_RNA) where: Base-Base interactions energy: -230.572 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.013 local terms energy: -129.736400 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -358.370560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.370560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.370560 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.284 local terms energy: -132.829387 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -343.653824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.653824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.653824 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.319 local terms energy: -121.163156 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -320.957622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.957622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.957622 (E_RNA) where: Base-Base interactions energy: -212.445 where: short stacking energy: -88.114 Base-Backbone interact. energy: 1.498 local terms energy: -110.010145 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -254.615429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.615429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.615429 (E_RNA) where: Base-Base interactions energy: -152.018 where: short stacking energy: -100.846 Base-Backbone interact. energy: 0.893 local terms energy: -103.490052 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -205.770539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.770539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.770539 (E_RNA) where: Base-Base interactions energy: -125.016 where: short stacking energy: -75.785 Base-Backbone interact. energy: 0.876 local terms energy: -81.630404 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -198.740640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.740640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.740640 (E_RNA) where: Base-Base interactions energy: -102.654 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.346 local terms energy: -95.740531 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -219.171989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.171989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.171989 (E_RNA) where: Base-Base interactions energy: -138.425 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.437 local terms energy: -80.309524 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -183.883342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.883342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.883342 (E_RNA) where: Base-Base interactions energy: -92.001 where: short stacking energy: -53.618 Base-Backbone interact. energy: -0.596 local terms energy: -91.285972 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -127.955616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.955616 (E_RNA) where: Base-Base interactions energy: -37.426 where: short stacking energy: -37.426 Base-Backbone interact. energy: -0.617 local terms energy: -89.912075 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -372.156973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.156973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.156973 (E_RNA) where: Base-Base interactions energy: -244.281 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.214 local terms energy: -127.662239 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -360.638061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.638061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.638061 (E_RNA) where: Base-Base interactions energy: -229.763 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.183 local terms energy: -130.692790 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -339.456738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.456738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456738 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -115.208 Base-Backbone interact. energy: 0.559 local terms energy: -131.489904 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -330.614929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.614929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.614929 (E_RNA) where: Base-Base interactions energy: -209.707 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.256 local terms energy: -120.651955 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -260.835036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.835036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.835036 (E_RNA) where: Base-Base interactions energy: -148.210 where: short stacking energy: -82.448 Base-Backbone interact. energy: -0.140 local terms energy: -112.484374 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -218.854520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.854520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.854520 (E_RNA) where: Base-Base interactions energy: -121.560 where: short stacking energy: -74.474 Base-Backbone interact. energy: -0.490 local terms energy: -96.803973 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -180.016081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.016081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.016081 (E_RNA) where: Base-Base interactions energy: -85.927 where: short stacking energy: -58.731 Base-Backbone interact. energy: -1.714 local terms energy: -92.375064 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -148.714438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.714438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.714438 (E_RNA) where: Base-Base interactions energy: -55.833 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.299 local terms energy: -92.583027 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -6.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -204.042162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.042162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.042162 (E_RNA) where: Base-Base interactions energy: -119.571 where: short stacking energy: -51.386 Base-Backbone interact. energy: 0.505 local terms energy: -84.976606 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -119.881787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.881787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.881787 (E_RNA) where: Base-Base interactions energy: -45.305 where: short stacking energy: -40.664 Base-Backbone interact. energy: -0.290 local terms energy: -74.286359 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -373.124622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.124622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.124622 (E_RNA) where: Base-Base interactions energy: -231.012 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.060 local terms energy: -142.052289 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -354.748055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.748055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.748055 (E_RNA) where: Base-Base interactions energy: -225.346 where: short stacking energy: -111.048 Base-Backbone interact. energy: -0.067 local terms energy: -129.334392 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -340.447432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.447432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.447432 (E_RNA) where: Base-Base interactions energy: -225.059 where: short stacking energy: -104.111 Base-Backbone interact. energy: -1.066 local terms energy: -114.322781 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -310.302926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.302926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.302926 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.471 local terms energy: -116.755040 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -251.314630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.314630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.314630 (E_RNA) where: Base-Base interactions energy: -154.612 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.075 local terms energy: -96.627952 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -235.839674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.839674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.839674 (E_RNA) where: Base-Base interactions energy: -137.872 where: short stacking energy: -83.349 Base-Backbone interact. energy: -0.676 local terms energy: -97.291779 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -179.820108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.820108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.820108 (E_RNA) where: Base-Base interactions energy: -86.830 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.035 local terms energy: -92.955767 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -172.985493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.985493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.985493 (E_RNA) where: Base-Base interactions energy: -82.259 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.446 local terms energy: -90.280011 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -139.288442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.288442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.288442 (E_RNA) where: Base-Base interactions energy: -44.955 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.091 local terms energy: -94.242012 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -119.184973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.184973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.184973 (E_RNA) where: Base-Base interactions energy: -43.637 where: short stacking energy: -38.737 Base-Backbone interact. energy: -0.167 local terms energy: -75.380642 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -379.565827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565827 (E_RNA) where: Base-Base interactions energy: -241.326 where: short stacking energy: -131.468 Base-Backbone interact. energy: 1.305 local terms energy: -139.544134 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -339.114047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.114047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.114047 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -107.681 Base-Backbone interact. energy: -0.082 local terms energy: -124.688837 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -321.778215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.778215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.778215 (E_RNA) where: Base-Base interactions energy: -206.613 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.480 local terms energy: -114.686106 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -288.629610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.629610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.629610 (E_RNA) where: Base-Base interactions energy: -173.700 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.433 local terms energy: -114.496418 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -254.308461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.308461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.308461 (E_RNA) where: Base-Base interactions energy: -146.128 where: short stacking energy: -95.967 Base-Backbone interact. energy: -0.081 local terms energy: -108.099258 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -237.661324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.661324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.661324 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -74.641 Base-Backbone interact. energy: -0.454 local terms energy: -98.417380 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -171.850324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.850324 (E_RNA) where: Base-Base interactions energy: -86.500 where: short stacking energy: -59.135 Base-Backbone interact. energy: -1.369 local terms energy: -83.981784 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -166.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.677618 (E_RNA) where: Base-Base interactions energy: -97.249 where: short stacking energy: -51.337 Base-Backbone interact. energy: 6.068 local terms energy: -75.497462 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: 0.366 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -128.656852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.656852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.656852 (E_RNA) where: Base-Base interactions energy: -51.230 where: short stacking energy: -36.048 Base-Backbone interact. energy: 0.876 local terms energy: -78.302510 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -9.927 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: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -114.433252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.433252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.433252 (E_RNA) where: Base-Base interactions energy: -29.282 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.268 local terms energy: -84.883509 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -364.338080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.338080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.338080 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.270 local terms energy: -122.338964 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -360.706607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.706607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.706607 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.226 local terms energy: -136.141983 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -364.384423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.384423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.384423 (E_RNA) where: Base-Base interactions energy: -236.029 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.124 local terms energy: -128.230896 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -290.178600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.178600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178600 (E_RNA) where: Base-Base interactions energy: -184.136 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.451 local terms energy: -105.591775 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -271.854354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.854354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.854354 (E_RNA) where: Base-Base interactions energy: -151.764 where: short stacking energy: -103.910 Base-Backbone interact. energy: 0.632 local terms energy: -120.723001 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -26.593 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -215.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795393 (E_RNA) where: Base-Base interactions energy: -128.528 where: short stacking energy: -66.467 Base-Backbone interact. energy: -0.086 local terms energy: -87.181373 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -185.064540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.064540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.064540 (E_RNA) where: Base-Base interactions energy: -85.519 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.351 local terms energy: -99.194640 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -147.304392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.304392 (E_RNA) where: Base-Base interactions energy: -61.578 where: short stacking energy: -57.978 Base-Backbone interact. energy: 2.482 local terms energy: -88.208200 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -124.344927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.344927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.344927 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -31.423 Base-Backbone interact. energy: -0.958 local terms energy: -74.534559 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -155.530854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.530854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.530854 (E_RNA) where: Base-Base interactions energy: -78.165 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.393 local terms energy: -76.972400 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -373.094988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.094988 (E_RNA) where: Base-Base interactions energy: -232.540 where: short stacking energy: -126.442 Base-Backbone interact. energy: -0.300 local terms energy: -140.255112 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -361.396880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.396880 (E_RNA) where: Base-Base interactions energy: -233.390 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.158 local terms energy: -127.849099 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -362.463118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.463118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.463118 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -122.942 Base-Backbone interact. energy: -0.997 local terms energy: -123.727433 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -319.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.587159 (E_RNA) where: Base-Base interactions energy: -194.964 where: short stacking energy: -105.738 Base-Backbone interact. energy: 2.156 local terms energy: -126.779153 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -226.917546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.917546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.917546 (E_RNA) where: Base-Base interactions energy: -138.000 where: short stacking energy: -80.649 Base-Backbone interact. energy: 1.083 local terms energy: -89.999577 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -233.063082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.063082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.063082 (E_RNA) where: Base-Base interactions energy: -133.419 where: short stacking energy: -66.702 Base-Backbone interact. energy: 0.126 local terms energy: -99.770089 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -210.981444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.981444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.981444 (E_RNA) where: Base-Base interactions energy: -121.441 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.778 local terms energy: -88.761625 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -146.490524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.490524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.490524 (E_RNA) where: Base-Base interactions energy: -61.020 where: short stacking energy: -54.295 Base-Backbone interact. energy: -0.483 local terms energy: -84.987068 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -127.378525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.378525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.378525 (E_RNA) where: Base-Base interactions energy: -46.228 where: short stacking energy: -41.106 Base-Backbone interact. energy: -0.710 local terms energy: -80.439717 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -127.379110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.379110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.379110 (E_RNA) where: Base-Base interactions energy: -49.720 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.410 local terms energy: -77.249286 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -393.360607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.360607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.360607 (E_RNA) where: Base-Base interactions energy: -247.963 where: short stacking energy: -138.273 Base-Backbone interact. energy: -0.452 local terms energy: -144.946552 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -369.063850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.063850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.063850 (E_RNA) where: Base-Base interactions energy: -238.901 where: short stacking energy: -120.561 Base-Backbone interact. energy: -0.489 local terms energy: -129.673087 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -357.856686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.856686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.856686 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.806 local terms energy: -125.117653 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -306.733913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.733913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.733913 (E_RNA) where: Base-Base interactions energy: -184.509 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.042 local terms energy: -122.182808 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -239.576138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.576138 (E_RNA) where: Base-Base interactions energy: -130.879 where: short stacking energy: -80.508 Base-Backbone interact. energy: 0.121 local terms energy: -108.818394 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -243.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387899 (E_RNA) where: Base-Base interactions energy: -136.819 where: short stacking energy: -74.848 Base-Backbone interact. energy: 0.674 local terms energy: -107.243029 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -208.531939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.531939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.531939 (E_RNA) where: Base-Base interactions energy: -126.058 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.203 local terms energy: -82.271361 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -168.821577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.821577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.821577 (E_RNA) where: Base-Base interactions energy: -72.307 where: short stacking energy: -70.334 Base-Backbone interact. energy: -0.638 local terms energy: -95.876688 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -122.345925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.345925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.345925 (E_RNA) where: Base-Base interactions energy: -37.453 where: short stacking energy: -38.522 Base-Backbone interact. energy: -0.320 local terms energy: -84.572639 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -129.423124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.423124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.423124 (E_RNA) where: Base-Base interactions energy: -48.881 where: short stacking energy: -35.642 Base-Backbone interact. energy: -0.072 local terms energy: -80.470673 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -391.997950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.997950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.997950 (E_RNA) where: Base-Base interactions energy: -245.098 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.209 local terms energy: -146.690953 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -364.073146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.073146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073146 (E_RNA) where: Base-Base interactions energy: -243.785 where: short stacking energy: -127.997 Base-Backbone interact. energy: -0.196 local terms energy: -120.091907 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -31.258 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: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -369.548583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.548583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.548583 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.335 local terms energy: -123.590454 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -33.367 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: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -320.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.761464 (E_RNA) where: Base-Base interactions energy: -194.983 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.119 local terms energy: -125.659173 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -238.692142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.692142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.692142 (E_RNA) where: Base-Base interactions energy: -130.986 where: short stacking energy: -81.665 Base-Backbone interact. energy: 1.389 local terms energy: -109.095582 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -248.348225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.348225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.348225 (E_RNA) where: Base-Base interactions energy: -164.479 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.374 local terms energy: -83.495178 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -223.905484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.905484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905484 (E_RNA) where: Base-Base interactions energy: -122.520 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.461 local terms energy: -100.923553 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -19.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -138.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.785777 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -46.232 Base-Backbone interact. energy: -0.247 local terms energy: -89.976081 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -146.260080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.260080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.260080 (E_RNA) where: Base-Base interactions energy: -63.495 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.179 local terms energy: -82.585484 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -127.564093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.564093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.564093 (E_RNA) where: Base-Base interactions energy: -51.718 where: short stacking energy: -45.476 Base-Backbone interact. energy: 0.861 local terms energy: -76.707221 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -371.944694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.944694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.944694 (E_RNA) where: Base-Base interactions energy: -229.699 where: short stacking energy: -124.852 Base-Backbone interact. energy: -0.411 local terms energy: -141.834781 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -380.969414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.969414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.969414 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.283 local terms energy: -139.359011 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -378.188342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.188342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.188342 (E_RNA) where: Base-Base interactions energy: -250.020 where: short stacking energy: -136.073 Base-Backbone interact. energy: -0.806 local terms energy: -127.362554 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -310.780308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.780308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780308 (E_RNA) where: Base-Base interactions energy: -186.695 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.914 local terms energy: -123.170579 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -249.997099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.997099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.997099 (E_RNA) where: Base-Base interactions energy: -140.984 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.019 local terms energy: -108.994476 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -236.865843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.865843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.865843 (E_RNA) where: Base-Base interactions energy: -133.772 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.218 local terms energy: -102.875408 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -214.709558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.709558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.709558 (E_RNA) where: Base-Base interactions energy: -122.215 where: short stacking energy: -67.350 Base-Backbone interact. energy: -0.339 local terms energy: -92.154701 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -140.252255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.252255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.252255 (E_RNA) where: Base-Base interactions energy: -54.284 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.315 local terms energy: -85.653410 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -134.197795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.197795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.197795 (E_RNA) where: Base-Base interactions energy: -58.627 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.230 local terms energy: -75.340849 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -137.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.921677 (E_RNA) where: Base-Base interactions energy: -74.784 where: short stacking energy: -46.566 Base-Backbone interact. energy: -0.193 local terms energy: -62.944968 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -1.320 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -373.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.346918 (E_RNA) where: Base-Base interactions energy: -236.027 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.156 local terms energy: -137.163898 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -362.103816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.103816 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -119.751 Base-Backbone interact. energy: 0.276 local terms energy: -128.351116 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -360.051746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.051746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.051746 (E_RNA) where: Base-Base interactions energy: -231.196 where: short stacking energy: -116.092 Base-Backbone interact. energy: -1.150 local terms energy: -127.705150 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -299.504600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.504600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.504600 (E_RNA) where: Base-Base interactions energy: -178.030 where: short stacking energy: -97.839 Base-Backbone interact. energy: -0.002 local terms energy: -121.472594 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -248.878812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.878812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.878812 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -89.111 Base-Backbone interact. energy: 1.115 local terms energy: -118.484881 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -226.662094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.662094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.662094 (E_RNA) where: Base-Base interactions energy: -133.309 where: short stacking energy: -82.598 Base-Backbone interact. energy: -0.394 local terms energy: -92.958976 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -219.405087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.405087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.405087 (E_RNA) where: Base-Base interactions energy: -128.543 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.569 local terms energy: -90.292766 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -146.764467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.764467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.764467 (E_RNA) where: Base-Base interactions energy: -60.204 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.345 local terms energy: -86.215425 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -141.998650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.998650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.998650 (E_RNA) where: Base-Base interactions energy: -54.344 where: short stacking energy: -52.649 Base-Backbone interact. energy: -0.440 local terms energy: -87.214569 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.694 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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -135.409207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.409207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.409207 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -52.023 Base-Backbone interact. energy: 1.850 local terms energy: -85.335762 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -373.660258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.660258 (E_RNA) where: Base-Base interactions energy: -241.536 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.810 local terms energy: -131.314207 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -378.739922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.739922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.739922 (E_RNA) where: Base-Base interactions energy: -243.257 where: short stacking energy: -126.119 Base-Backbone interact. energy: -1.518 local terms energy: -133.964325 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -361.653893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.653893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.653893 (E_RNA) where: Base-Base interactions energy: -228.729 where: short stacking energy: -126.810 Base-Backbone interact. energy: 0.345 local terms energy: -133.270676 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -308.882785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.882785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.882785 (E_RNA) where: Base-Base interactions energy: -184.545 where: short stacking energy: -95.682 Base-Backbone interact. energy: 2.544 local terms energy: -126.881696 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -247.578767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.578767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.578767 (E_RNA) where: Base-Base interactions energy: -137.316 where: short stacking energy: -84.110 Base-Backbone interact. energy: 0.756 local terms energy: -111.018038 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -213.360942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.360942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.360942 (E_RNA) where: Base-Base interactions energy: -120.969 where: short stacking energy: -77.350 Base-Backbone interact. energy: -0.131 local terms energy: -92.261037 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -219.414573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.414573 (E_RNA) where: Base-Base interactions energy: -112.934 where: short stacking energy: -63.331 Base-Backbone interact. energy: -0.550 local terms energy: -105.930131 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -158.598745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.598745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.598745 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -45.936 Base-Backbone interact. energy: -0.107 local terms energy: -93.972919 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -8.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -130.007370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.007370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.007370 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.210 local terms energy: -81.379200 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -132.121427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.121427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.121427 (E_RNA) where: Base-Base interactions energy: -65.936 where: short stacking energy: -45.649 Base-Backbone interact. energy: 1.736 local terms energy: -67.921810 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -371.105592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.105592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.105592 (E_RNA) where: Base-Base interactions energy: -237.996 where: short stacking energy: -122.865 Base-Backbone interact. energy: -0.889 local terms energy: -132.220460 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -377.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.448353 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -130.427 Base-Backbone interact. energy: 3.445 local terms energy: -131.188102 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -353.824987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.824987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.824987 (E_RNA) where: Base-Base interactions energy: -229.319 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.075 local terms energy: -124.430798 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -306.351329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.351329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351329 (E_RNA) where: Base-Base interactions energy: -193.859 where: short stacking energy: -85.942 Base-Backbone interact. energy: 0.675 local terms energy: -113.167549 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -254.703604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.703604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.703604 (E_RNA) where: Base-Base interactions energy: -142.938 where: short stacking energy: -92.289 Base-Backbone interact. energy: 0.671 local terms energy: -112.436184 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -205.536151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.536151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.536151 (E_RNA) where: Base-Base interactions energy: -103.993 where: short stacking energy: -63.843 Base-Backbone interact. energy: 0.432 local terms energy: -101.974886 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -217.100807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.100807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.100807 (E_RNA) where: Base-Base interactions energy: -118.649 where: short stacking energy: -76.634 Base-Backbone interact. energy: 0.129 local terms energy: -98.580686 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -163.895985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.895985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.895985 (E_RNA) where: Base-Base interactions energy: -82.809 where: short stacking energy: -47.227 Base-Backbone interact. energy: 3.814 local terms energy: -84.901063 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: 0.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -126.387649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.387649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.387649 (E_RNA) where: Base-Base interactions energy: -41.999 where: short stacking energy: -38.048 Base-Backbone interact. energy: -0.194 local terms energy: -84.194330 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -5.154 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -140.488533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.488533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.488533 (E_RNA) where: Base-Base interactions energy: -62.974 where: short stacking energy: -48.182 Base-Backbone interact. energy: -1.038 local terms energy: -76.477076 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -362.909121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.909121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.909121 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -126.620 Base-Backbone interact. energy: -0.001 local terms energy: -123.429612 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -386.293733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293733 (E_RNA) where: Base-Base interactions energy: -252.315 where: short stacking energy: -123.454 Base-Backbone interact. energy: -1.025 local terms energy: -132.954447 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -352.380284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.380284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.380284 (E_RNA) where: Base-Base interactions energy: -241.085 where: short stacking energy: -109.805 Base-Backbone interact. energy: -0.841 local terms energy: -110.454600 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -327.820144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.820144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.820144 (E_RNA) where: Base-Base interactions energy: -215.409 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.011 local terms energy: -112.400629 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -245.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.786740 (E_RNA) where: Base-Base interactions energy: -136.652 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.137 local terms energy: -108.997734 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -247.139920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.139920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139920 (E_RNA) where: Base-Base interactions energy: -134.459 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.515 local terms energy: -112.165732 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -201.778914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.778914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.778914 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -61.053 Base-Backbone interact. energy: 0.530 local terms energy: -88.723304 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -133.565729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565729 (E_RNA) where: Base-Base interactions energy: -56.942 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.110 local terms energy: -76.513462 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -134.077653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.077653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.077653 (E_RNA) where: Base-Base interactions energy: -52.751 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.681 local terms energy: -80.645318 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -3.417 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -117.309498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.309498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.309498 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -36.208 Base-Backbone interact. energy: -0.563 local terms energy: -73.711095 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -367.790332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.790332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.790332 (E_RNA) where: Base-Base interactions energy: -238.576 where: short stacking energy: -118.444 Base-Backbone interact. energy: -0.028 local terms energy: -129.185855 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -401.208546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.208546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.208546 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -135.583 Base-Backbone interact. energy: -0.956 local terms energy: -133.052959 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -334.113318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.113318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.113318 (E_RNA) where: Base-Base interactions energy: -218.870 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.410 local terms energy: -114.832811 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -335.638170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.638170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.638170 (E_RNA) where: Base-Base interactions energy: -213.101 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.181 local terms energy: -122.356696 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -249.562776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.562776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.562776 (E_RNA) where: Base-Base interactions energy: -133.683 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.031 local terms energy: -115.848875 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -272.405214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.405214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.405214 (E_RNA) where: Base-Base interactions energy: -159.011 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.029 local terms energy: -113.364548 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -168.319376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.319376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.319376 (E_RNA) where: Base-Base interactions energy: -64.831 where: short stacking energy: -59.883 Base-Backbone interact. energy: -1.036 local terms energy: -102.452959 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -157.062005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.062005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.062005 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.112 local terms energy: -94.990847 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -19.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -130.621413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.621413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.621413 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -44.767 Base-Backbone interact. energy: -0.498 local terms energy: -81.759073 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -119.671629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.671629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.671629 (E_RNA) where: Base-Base interactions energy: -44.938 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.942 local terms energy: -73.791007 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -1.188 tors. eta vs tors. theta energy: -1.264 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: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -393.243758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243758 (E_RNA) where: Base-Base interactions energy: -259.302 where: short stacking energy: -129.972 Base-Backbone interact. energy: -1.213 local terms energy: -132.729527 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -380.325939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.325939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.325939 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.108 local terms energy: -142.447957 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -346.649209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.649209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.649209 (E_RNA) where: Base-Base interactions energy: -208.603 where: short stacking energy: -115.770 Base-Backbone interact. energy: -0.046 local terms energy: -138.000471 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -323.102526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.102526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.102526 (E_RNA) where: Base-Base interactions energy: -204.264 where: short stacking energy: -96.898 Base-Backbone interact. energy: -0.475 local terms energy: -118.363400 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -266.876064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.876064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.876064 (E_RNA) where: Base-Base interactions energy: -159.213 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.132 local terms energy: -107.530722 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -244.479592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.479592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.479592 (E_RNA) where: Base-Base interactions energy: -129.917 where: short stacking energy: -85.952 Base-Backbone interact. energy: -0.356 local terms energy: -114.207182 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -21.868 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -156.391744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.391744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.391744 (E_RNA) where: Base-Base interactions energy: -63.160 where: short stacking energy: -63.460 Base-Backbone interact. energy: -0.365 local terms energy: -92.866012 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -9.125 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -142.191160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.191160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.191160 (E_RNA) where: Base-Base interactions energy: -52.009 where: short stacking energy: -47.232 Base-Backbone interact. energy: -0.108 local terms energy: -90.073988 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -130.078869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.078869 (E_RNA) where: Base-Base interactions energy: -49.176 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.195 local terms energy: -80.707154 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -125.177540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.177540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.177540 (E_RNA) where: Base-Base interactions energy: -57.781 where: short stacking energy: -47.183 Base-Backbone interact. energy: -0.179 local terms energy: -67.216696 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -394.719052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719052 (E_RNA) where: Base-Base interactions energy: -254.657 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.592 local terms energy: -139.469404 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -376.902181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.902181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.902181 (E_RNA) where: Base-Base interactions energy: -248.875 where: short stacking energy: -126.378 Base-Backbone interact. energy: 0.030 local terms energy: -128.058121 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -355.913345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.913345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.913345 (E_RNA) where: Base-Base interactions energy: -231.045 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.683 local terms energy: -124.184754 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -281.554251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.554251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.554251 (E_RNA) where: Base-Base interactions energy: -158.780 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.005 local terms energy: -122.768961 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -309.128518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.128518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.128518 (E_RNA) where: Base-Base interactions energy: -192.905 where: short stacking energy: -106.548 Base-Backbone interact. energy: 0.159 local terms energy: -116.382608 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -221.967127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.967127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.967127 (E_RNA) where: Base-Base interactions energy: -123.637 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.282 local terms energy: -98.047596 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -167.243360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.243360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.243360 (E_RNA) where: Base-Base interactions energy: -82.117 where: short stacking energy: -53.332 Base-Backbone interact. energy: 0.389 local terms energy: -85.515677 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -164.849745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.849745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.849745 (E_RNA) where: Base-Base interactions energy: -84.906 where: short stacking energy: -54.066 Base-Backbone interact. energy: -0.171 local terms energy: -79.772972 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -129.747169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.747169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.747169 (E_RNA) where: Base-Base interactions energy: -46.049 where: short stacking energy: -42.802 Base-Backbone interact. energy: -0.430 local terms energy: -83.268140 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -130.859232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.859232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.859232 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -44.454 Base-Backbone interact. energy: 2.397 local terms energy: -83.451810 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -406.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.257179 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -132.666 Base-Backbone interact. energy: 2.886 local terms energy: -145.973141 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -37.477 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: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -372.968733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.968733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.968733 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -124.313 Base-Backbone interact. energy: -0.228 local terms energy: -121.314972 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -352.417617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.417617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.417617 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -124.639 Base-Backbone interact. energy: -0.018 local terms energy: -125.707197 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -282.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.416523 (E_RNA) where: Base-Base interactions energy: -165.957 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.263 local terms energy: -116.196300 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -321.424530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.424530 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -117.079 Base-Backbone interact. energy: -0.186 local terms energy: -113.905370 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -222.231375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.231375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.231375 (E_RNA) where: Base-Base interactions energy: -127.567 where: short stacking energy: -76.467 Base-Backbone interact. energy: -0.634 local terms energy: -94.029856 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -206.759410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.759410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.759410 (E_RNA) where: Base-Base interactions energy: -114.310 where: short stacking energy: -68.817 Base-Backbone interact. energy: -1.296 local terms energy: -91.153311 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -162.884538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.884538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.884538 (E_RNA) where: Base-Base interactions energy: -84.531 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.496 local terms energy: -77.857399 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -131.233111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.233111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.233111 (E_RNA) where: Base-Base interactions energy: -53.887 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.346 local terms energy: -77.000581 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -119.959590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.959590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.959590 (E_RNA) where: Base-Base interactions energy: -40.606 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.197 local terms energy: -79.156312 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -389.296654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.296654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.296654 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.172 local terms energy: -141.087446 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -386.288063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288063 (E_RNA) where: Base-Base interactions energy: -250.290 where: short stacking energy: -123.278 Base-Backbone interact. energy: 0.136 local terms energy: -136.134023 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -356.528388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.528388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.528388 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -125.573 Base-Backbone interact. energy: -0.149 local terms energy: -129.184748 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -326.704045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.704045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.704045 (E_RNA) where: Base-Base interactions energy: -201.126 where: short stacking energy: -104.886 Base-Backbone interact. energy: 0.480 local terms energy: -126.057855 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -262.861392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.861392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.861392 (E_RNA) where: Base-Base interactions energy: -147.369 where: short stacking energy: -84.855 Base-Backbone interact. energy: -0.672 local terms energy: -114.819742 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -205.690011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.690011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.690011 (E_RNA) where: Base-Base interactions energy: -113.037 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.516 local terms energy: -92.137051 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -203.254558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.254558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.254558 (E_RNA) where: Base-Base interactions energy: -112.280 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.243 local terms energy: -90.731447 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -173.632473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.632473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.632473 (E_RNA) where: Base-Base interactions energy: -89.902 where: short stacking energy: -59.048 Base-Backbone interact. energy: 0.197 local terms energy: -83.927273 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -122.167055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.167055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.167055 (E_RNA) where: Base-Base interactions energy: -46.586 where: short stacking energy: -44.618 Base-Backbone interact. energy: 0.693 local terms energy: -76.274910 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -118.689050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.689050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.689050 (E_RNA) where: Base-Base interactions energy: -45.952 where: short stacking energy: -36.318 Base-Backbone interact. energy: -0.275 local terms energy: -72.461934 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: 7.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -382.798879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.798879 (E_RNA) where: Base-Base interactions energy: -249.523 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.344 local terms energy: -132.931115 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -30.406 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: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -388.957594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.957594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.957594 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -133.984 Base-Backbone interact. energy: -0.117 local terms energy: -136.069876 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -343.251767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.251767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.251767 (E_RNA) where: Base-Base interactions energy: -218.678 where: short stacking energy: -117.442 Base-Backbone interact. energy: -0.538 local terms energy: -124.036512 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -330.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.292854 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.424 local terms energy: -124.423825 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -252.135754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.135754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.135754 (E_RNA) where: Base-Base interactions energy: -140.068 where: short stacking energy: -88.503 Base-Backbone interact. energy: 0.982 local terms energy: -113.049472 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -203.743601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.743601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.743601 (E_RNA) where: Base-Base interactions energy: -105.921 where: short stacking energy: -55.846 Base-Backbone interact. energy: -0.575 local terms energy: -97.247456 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -199.777393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.777393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.777393 (E_RNA) where: Base-Base interactions energy: -109.288 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.631 local terms energy: -89.857749 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -160.993942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.993942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.993942 (E_RNA) where: Base-Base interactions energy: -89.219 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.651 local terms energy: -71.124009 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: 4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -134.760927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.760927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.760927 (E_RNA) where: Base-Base interactions energy: -55.738 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.272 local terms energy: -78.751425 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -125.381245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.381245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.381245 (E_RNA) where: Base-Base interactions energy: -50.945 where: short stacking energy: -43.684 Base-Backbone interact. energy: 0.229 local terms energy: -74.665230 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -391.581221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.581221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.581221 (E_RNA) where: Base-Base interactions energy: -253.296 where: short stacking energy: -127.294 Base-Backbone interact. energy: -1.232 local terms energy: -137.053090 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -371.184245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.184245 (E_RNA) where: Base-Base interactions energy: -235.250 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.379 local terms energy: -135.555205 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -41.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -359.351068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.351068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.351068 (E_RNA) where: Base-Base interactions energy: -231.915 where: short stacking energy: -115.825 Base-Backbone interact. energy: 0.729 local terms energy: -128.165344 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -28.786 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: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -329.176578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.176578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.176578 (E_RNA) where: Base-Base interactions energy: -214.152 where: short stacking energy: -97.757 Base-Backbone interact. energy: -0.206 local terms energy: -114.818488 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -223.234323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.234323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234323 (E_RNA) where: Base-Base interactions energy: -127.950 where: short stacking energy: -72.309 Base-Backbone interact. energy: 3.216 local terms energy: -98.500079 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -202.576338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.576338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.576338 (E_RNA) where: Base-Base interactions energy: -118.370 where: short stacking energy: -67.689 Base-Backbone interact. energy: -1.877 local terms energy: -82.329238 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -8.517 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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -177.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.691725 (E_RNA) where: Base-Base interactions energy: -99.666 where: short stacking energy: -51.731 Base-Backbone interact. energy: -1.179 local terms energy: -76.846066 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -155.321279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.321279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.321279 (E_RNA) where: Base-Base interactions energy: -78.678 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.302 local terms energy: -76.340819 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -160.780784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.780784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.780784 (E_RNA) where: Base-Base interactions energy: -80.901 where: short stacking energy: -55.292 Base-Backbone interact. energy: 0.579 local terms energy: -80.458175 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -117.294171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.294171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.294171 (E_RNA) where: Base-Base interactions energy: -37.444 where: short stacking energy: -37.444 Base-Backbone interact. energy: -0.864 local terms energy: -78.986348 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -16.654 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: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -388.107444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.107444 (E_RNA) where: Base-Base interactions energy: -256.619 where: short stacking energy: -126.522 Base-Backbone interact. energy: 0.059 local terms energy: -131.547509 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -33.889 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: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -360.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.491504 (E_RNA) where: Base-Base interactions energy: -222.828 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.012 local terms energy: -137.651369 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -304.061836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.061836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.061836 (E_RNA) where: Base-Base interactions energy: -190.857 where: short stacking energy: -96.054 Base-Backbone interact. energy: 2.111 local terms energy: -115.316229 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -357.445873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.445873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.445873 (E_RNA) where: Base-Base interactions energy: -229.566 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.373 local terms energy: -127.507057 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -234.078516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.078516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.078516 (E_RNA) where: Base-Base interactions energy: -132.347 where: short stacking energy: -70.256 Base-Backbone interact. energy: -0.628 local terms energy: -101.104094 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -213.439161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.439161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.439161 (E_RNA) where: Base-Base interactions energy: -113.619 where: short stacking energy: -64.938 Base-Backbone interact. energy: -0.191 local terms energy: -99.628773 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -183.497387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.497387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.497387 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -72.638 Base-Backbone interact. energy: -0.127 local terms energy: -95.075185 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -18.640 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: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -137.459160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.459160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.459160 (E_RNA) where: Base-Base interactions energy: -55.687 where: short stacking energy: -52.222 Base-Backbone interact. energy: -0.793 local terms energy: -80.979004 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -172.132728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.132728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.132728 (E_RNA) where: Base-Base interactions energy: -84.418 where: short stacking energy: -58.781 Base-Backbone interact. energy: 0.049 local terms energy: -87.763506 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -117.825622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.825622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.825622 (E_RNA) where: Base-Base interactions energy: -45.453 where: short stacking energy: -42.422 Base-Backbone interact. energy: 0.693 local terms energy: -73.065098 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: 2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -376.064829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.064829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.064829 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -114.340 Base-Backbone interact. energy: 0.541 local terms energy: -126.955747 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -347.079677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.079677 (E_RNA) where: Base-Base interactions energy: -220.747 where: short stacking energy: -118.290 Base-Backbone interact. energy: 0.063 local terms energy: -126.396189 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -357.476266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.476266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.476266 (E_RNA) where: Base-Base interactions energy: -232.638 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.013 local terms energy: -124.825587 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -30.864 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: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -366.287460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.287460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.287460 (E_RNA) where: Base-Base interactions energy: -233.705 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.337 local terms energy: -132.245766 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -250.427189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.427189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.427189 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -84.859 Base-Backbone interact. energy: 0.251 local terms energy: -113.970340 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -250.112226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.112226 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -75.770 Base-Backbone interact. energy: -1.507 local terms energy: -103.779528 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -196.993931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.993931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.993931 (E_RNA) where: Base-Base interactions energy: -109.593 where: short stacking energy: -48.313 Base-Backbone interact. energy: -0.399 local terms energy: -87.001164 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -198.008275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.008275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.008275 (E_RNA) where: Base-Base interactions energy: -109.577 where: short stacking energy: -51.407 Base-Backbone interact. energy: -0.232 local terms energy: -88.199282 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -133.932584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.932584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.932584 (E_RNA) where: Base-Base interactions energy: -49.579 where: short stacking energy: -48.862 Base-Backbone interact. energy: -0.379 local terms energy: -83.975112 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -123.003392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.003392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.003392 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -44.652 Base-Backbone interact. energy: 0.763 local terms energy: -76.016597 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -371.758217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.758217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.758217 (E_RNA) where: Base-Base interactions energy: -250.865 where: short stacking energy: -119.052 Base-Backbone interact. energy: -0.304 local terms energy: -120.588636 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -328.988714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.988714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.988714 (E_RNA) where: Base-Base interactions energy: -204.037 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.517 local terms energy: -124.434858 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -356.330994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.330994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.330994 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -131.020 Base-Backbone interact. energy: 1.316 local terms energy: -128.863528 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -37.742 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -372.360689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.360689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.360689 (E_RNA) where: Base-Base interactions energy: -248.951 where: short stacking energy: -140.153 Base-Backbone interact. energy: 0.579 local terms energy: -123.988367 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -264.433190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.433190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.433190 (E_RNA) where: Base-Base interactions energy: -169.166 where: short stacking energy: -96.526 Base-Backbone interact. energy: 0.818 local terms energy: -96.084967 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -225.713792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.713792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.713792 (E_RNA) where: Base-Base interactions energy: -122.434 where: short stacking energy: -79.549 Base-Backbone interact. energy: -0.871 local terms energy: -102.408760 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -190.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.592155 (E_RNA) where: Base-Base interactions energy: -96.538 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.729 local terms energy: -93.325295 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -183.923112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.923112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.923112 (E_RNA) where: Base-Base interactions energy: -104.928 where: short stacking energy: -49.096 Base-Backbone interact. energy: -0.199 local terms energy: -78.796383 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -138.874846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.874846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.874846 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -34.533 Base-Backbone interact. energy: 0.215 local terms energy: -85.829051 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -2.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -126.229546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.229546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.229546 (E_RNA) where: Base-Base interactions energy: -53.926 where: short stacking energy: -45.692 Base-Backbone interact. energy: 0.686 local terms energy: -72.989790 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -376.822694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.822694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822694 (E_RNA) where: Base-Base interactions energy: -250.783 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.500 local terms energy: -125.540146 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -348.821343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.821343 (E_RNA) where: Base-Base interactions energy: -218.740 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.787 local terms energy: -129.294980 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -304.978670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.978670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.978670 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.511 local terms energy: -115.717391 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -349.786735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.786735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.786735 (E_RNA) where: Base-Base interactions energy: -229.418 where: short stacking energy: -113.010 Base-Backbone interact. energy: -0.199 local terms energy: -120.170327 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -279.021280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.021280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.021280 (E_RNA) where: Base-Base interactions energy: -157.248 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.047 local terms energy: -121.726699 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -216.020204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.020204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.020204 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -63.663 Base-Backbone interact. energy: -0.046 local terms energy: -95.389707 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -215.478886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.478886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.478886 (E_RNA) where: Base-Base interactions energy: -106.966 where: short stacking energy: -53.973 Base-Backbone interact. energy: -0.319 local terms energy: -108.193914 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -6.129 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: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -139.297804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.297804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.297804 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -40.976 Base-Backbone interact. energy: -0.495 local terms energy: -86.544713 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -144.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.527029 (E_RNA) where: Base-Base interactions energy: -54.668 where: short stacking energy: -42.810 Base-Backbone interact. energy: -0.197 local terms energy: -89.661555 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -7.867 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: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -128.111553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.111553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.111553 (E_RNA) where: Base-Base interactions energy: -53.664 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.425 local terms energy: -74.022148 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: 0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -375.493090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.493090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.493090 (E_RNA) where: Base-Base interactions energy: -230.639 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.077 local terms energy: -144.777184 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -372.847213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.847213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.847213 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.463 local terms energy: -126.597524 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -362.413560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.413560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.413560 (E_RNA) where: Base-Base interactions energy: -243.994 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.345 local terms energy: -118.075113 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -302.576926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.576926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.576926 (E_RNA) where: Base-Base interactions energy: -187.440 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.175 local terms energy: -114.961597 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -248.771152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.771152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.771152 (E_RNA) where: Base-Base interactions energy: -147.081 where: short stacking energy: -78.339 Base-Backbone interact. energy: -0.394 local terms energy: -101.295798 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -14.250 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -252.186124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.186124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.186124 (E_RNA) where: Base-Base interactions energy: -147.028 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.666 local terms energy: -104.492149 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -237.277395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.277395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.277395 (E_RNA) where: Base-Base interactions energy: -144.152 where: short stacking energy: -91.981 Base-Backbone interact. energy: -0.140 local terms energy: -92.985141 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -15.376 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -163.382725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.382725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.382725 (E_RNA) where: Base-Base interactions energy: -87.434 where: short stacking energy: -51.183 Base-Backbone interact. energy: 0.771 local terms energy: -76.720051 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -132.062749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.062749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.062749 (E_RNA) where: Base-Base interactions energy: -41.360 where: short stacking energy: -38.064 Base-Backbone interact. energy: -0.663 local terms energy: -90.040028 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -1.202 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -138.169575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.169575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.169575 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.725 local terms energy: -88.591977 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -374.425047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425047 (E_RNA) where: Base-Base interactions energy: -242.760 where: short stacking energy: -136.105 Base-Backbone interact. energy: -1.254 local terms energy: -130.410725 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -371.207201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.207201 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -113.396 Base-Backbone interact. energy: 0.383 local terms energy: -132.770071 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -353.562349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.562349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.562349 (E_RNA) where: Base-Base interactions energy: -228.544 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.085 local terms energy: -124.933157 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -272.436192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.436192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.436192 (E_RNA) where: Base-Base interactions energy: -167.345 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.742 local terms energy: -104.350087 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -282.382052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.382052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.382052 (E_RNA) where: Base-Base interactions energy: -177.358 where: short stacking energy: -95.483 Base-Backbone interact. energy: -0.281 local terms energy: -104.743319 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -250.125469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.125469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.125469 (E_RNA) where: Base-Base interactions energy: -143.386 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.287 local terms energy: -106.452397 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -245.158255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.158255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.158255 (E_RNA) where: Base-Base interactions energy: -142.438 where: short stacking energy: -82.211 Base-Backbone interact. energy: -0.195 local terms energy: -102.524548 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -151.297277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.297277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.297277 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -54.090 Base-Backbone interact. energy: 1.700 local terms energy: -98.205338 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -133.989123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.989123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.989123 (E_RNA) where: Base-Base interactions energy: -64.348 where: short stacking energy: -40.384 Base-Backbone interact. energy: 0.562 local terms energy: -70.203609 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: 7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -118.212301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.212301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.212301 (E_RNA) where: Base-Base interactions energy: -36.691 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.267 local terms energy: -81.253755 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -383.213349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213349 (E_RNA) where: Base-Base interactions energy: -249.540 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.552 local terms energy: -133.121344 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -34.579 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -372.780998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.780998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.780998 (E_RNA) where: Base-Base interactions energy: -244.029 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.138 local terms energy: -128.613672 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -363.543784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.543784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.543784 (E_RNA) where: Base-Base interactions energy: -226.204 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.207 local terms energy: -137.132235 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -278.375685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.375685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.375685 (E_RNA) where: Base-Base interactions energy: -174.174 where: short stacking energy: -79.471 Base-Backbone interact. energy: -0.827 local terms energy: -103.374443 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -288.383427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.383427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.383427 (E_RNA) where: Base-Base interactions energy: -180.980 where: short stacking energy: -87.094 Base-Backbone interact. energy: -0.294 local terms energy: -107.109831 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -249.918571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.918571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.918571 (E_RNA) where: Base-Base interactions energy: -150.335 where: short stacking energy: -76.595 Base-Backbone interact. energy: -0.159 local terms energy: -99.425015 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -16.786 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -230.185485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.185485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185485 (E_RNA) where: Base-Base interactions energy: -130.991 where: short stacking energy: -76.348 Base-Backbone interact. energy: -0.006 local terms energy: -99.188023 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -156.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.683002 (E_RNA) where: Base-Base interactions energy: -72.681 where: short stacking energy: -56.161 Base-Backbone interact. energy: 3.098 local terms energy: -87.100037 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -14.104 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: 298 Temperature: 1.300000 Total energy: -131.259328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.259328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.259328 (E_RNA) where: Base-Base interactions energy: -49.156 where: short stacking energy: -43.955 Base-Backbone interact. energy: -0.167 local terms energy: -81.936235 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -15.394 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -132.783086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.783086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.783086 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -44.666 Base-Backbone interact. energy: 0.618 local terms energy: -82.511253 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -386.319734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319734 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -135.189 Base-Backbone interact. energy: -0.134 local terms energy: -142.273283 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -377.757372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.757372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757372 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.043 local terms energy: -136.247782 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -373.310482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.310482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.310482 (E_RNA) where: Base-Base interactions energy: -244.942 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.214 local terms energy: -128.154679 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -298.220107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.220107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.220107 (E_RNA) where: Base-Base interactions energy: -191.890 where: short stacking energy: -96.936 Base-Backbone interact. energy: -0.450 local terms energy: -105.880470 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -20.237 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -270.900768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.900768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.900768 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -91.545 Base-Backbone interact. energy: -0.074 local terms energy: -114.072906 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -265.076595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.076595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.076595 (E_RNA) where: Base-Base interactions energy: -155.199 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.279 local terms energy: -109.598398 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -193.109555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.109555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.109555 (E_RNA) where: Base-Base interactions energy: -111.476 where: short stacking energy: -70.277 Base-Backbone interact. energy: 0.181 local terms energy: -81.814726 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -149.591432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.591432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.591432 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -53.143 Base-Backbone interact. energy: -0.378 local terms energy: -81.155578 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -126.620343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.620343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.620343 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -52.088 Base-Backbone interact. energy: -0.123 local terms energy: -74.709331 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -114.389898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.389898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.389898 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -35.365 Base-Backbone interact. energy: -0.077 local terms energy: -77.941367 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -377.198862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.198862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.198862 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.872 local terms energy: -145.304310 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -365.283219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.283219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.283219 (E_RNA) where: Base-Base interactions energy: -229.538 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.052 local terms energy: -135.693715 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -39.343 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: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -362.994804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994804 (E_RNA) where: Base-Base interactions energy: -238.868 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.210 local terms energy: -123.917187 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -290.534179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.534179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.534179 (E_RNA) where: Base-Base interactions energy: -171.125 where: short stacking energy: -92.939 Base-Backbone interact. energy: 0.649 local terms energy: -120.058129 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -274.306425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.306425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.306425 (E_RNA) where: Base-Base interactions energy: -171.824 where: short stacking energy: -98.845 Base-Backbone interact. energy: 0.803 local terms energy: -103.285400 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -212.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.124449 (E_RNA) where: Base-Base interactions energy: -114.238 where: short stacking energy: -61.499 Base-Backbone interact. energy: -1.097 local terms energy: -96.790049 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -217.125078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.125078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.125078 (E_RNA) where: Base-Base interactions energy: -121.428 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.321 local terms energy: -95.376232 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -155.472807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.472807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.472807 (E_RNA) where: Base-Base interactions energy: -80.401 where: short stacking energy: -65.228 Base-Backbone interact. energy: 0.742 local terms energy: -75.813581 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -9.033 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -132.235530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.235530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.235530 (E_RNA) where: Base-Base interactions energy: -45.951 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.215 local terms energy: -86.069267 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -120.147434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.147434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.147434 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.377 local terms energy: -83.946771 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -382.798069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.798069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.798069 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -135.775 Base-Backbone interact. energy: -1.484 local terms energy: -141.735641 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -377.178076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178076 (E_RNA) where: Base-Base interactions energy: -247.414 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.906 local terms energy: -128.858688 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -350.982574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.982574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.982574 (E_RNA) where: Base-Base interactions energy: -221.614 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.711 local terms energy: -128.657235 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -317.804479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.804479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.804479 (E_RNA) where: Base-Base interactions energy: -194.438 where: short stacking energy: -116.238 Base-Backbone interact. energy: 0.358 local terms energy: -123.724200 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -26.842 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -266.302898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.302898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.302898 (E_RNA) where: Base-Base interactions energy: -158.433 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.199 local terms energy: -107.671610 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -204.200307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.200307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.200307 (E_RNA) where: Base-Base interactions energy: -112.904 where: short stacking energy: -75.026 Base-Backbone interact. energy: -1.236 local terms energy: -90.060589 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -219.901451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.901451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.901451 (E_RNA) where: Base-Base interactions energy: -121.094 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.302 local terms energy: -98.505628 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -15.942 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -140.680893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.680893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.680893 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.441 local terms energy: -86.425940 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -161.591634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.591634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.591634 (E_RNA) where: Base-Base interactions energy: -76.328 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.303 local terms energy: -84.960848 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -125.644702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.644702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.644702 (E_RNA) where: Base-Base interactions energy: -49.646 where: short stacking energy: -49.170 Base-Backbone interact. energy: -0.335 local terms energy: -75.663520 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -376.643706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.643706 (E_RNA) where: Base-Base interactions energy: -240.651 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.270 local terms energy: -135.722687 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.937 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -381.049256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.049256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.049256 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -125.307 Base-Backbone interact. energy: 2.170 local terms energy: -129.231656 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -360.218315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.218315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.218315 (E_RNA) where: Base-Base interactions energy: -230.270 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.383 local terms energy: -129.565817 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -293.425789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.425789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.425789 (E_RNA) where: Base-Base interactions energy: -182.637 where: short stacking energy: -101.074 Base-Backbone interact. energy: -0.292 local terms energy: -110.497186 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -276.582632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.582632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.582632 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -99.821 Base-Backbone interact. energy: -0.830 local terms energy: -97.533066 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -219.329542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.329542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.329542 (E_RNA) where: Base-Base interactions energy: -121.688 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.356 local terms energy: -97.286103 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -199.759552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.759552 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.273 local terms energy: -102.570600 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -126.545197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.545197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.545197 (E_RNA) where: Base-Base interactions energy: -44.325 where: short stacking energy: -44.046 Base-Backbone interact. energy: -0.494 local terms energy: -81.726711 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -4.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -173.476679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.476679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.476679 (E_RNA) where: Base-Base interactions energy: -90.873 where: short stacking energy: -61.834 Base-Backbone interact. energy: -0.401 local terms energy: -82.203148 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -7.554 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -120.232532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.232532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.232532 (E_RNA) where: Base-Base interactions energy: -47.006 where: short stacking energy: -32.317 Base-Backbone interact. energy: 1.018 local terms energy: -74.244066 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -392.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.218952 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.133 local terms energy: -136.983947 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -371.442753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.442753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.442753 (E_RNA) where: Base-Base interactions energy: -237.348 where: short stacking energy: -111.889 Base-Backbone interact. energy: -0.186 local terms energy: -133.908557 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -28.477 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -353.368809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.368809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.368809 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.382 local terms energy: -125.291021 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -267.968279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.968279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.968279 (E_RNA) where: Base-Base interactions energy: -157.489 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.233 local terms energy: -110.246177 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -297.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.920792 (E_RNA) where: Base-Base interactions energy: -196.809 where: short stacking energy: -97.655 Base-Backbone interact. energy: 3.035 local terms energy: -104.146814 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -193.883551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.883551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.883551 (E_RNA) where: Base-Base interactions energy: -83.867 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.184 local terms energy: -109.831894 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -206.489360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.489360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.489360 (E_RNA) where: Base-Base interactions energy: -120.030 where: short stacking energy: -64.960 Base-Backbone interact. energy: 0.670 local terms energy: -87.129265 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -137.912000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.912000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.912000 (E_RNA) where: Base-Base interactions energy: -54.492 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.123 local terms energy: -83.297013 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -153.163293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.163293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.163293 (E_RNA) where: Base-Base interactions energy: -65.747 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.295 local terms energy: -87.121313 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -5.990 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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -141.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.121286 (E_RNA) where: Base-Base interactions energy: -59.482 where: short stacking energy: -54.632 Base-Backbone interact. energy: -0.279 local terms energy: -81.360769 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -13.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -382.648448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.648448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.648448 (E_RNA) where: Base-Base interactions energy: -249.442 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.139 local terms energy: -133.067736 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -32.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -373.108141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108141 (E_RNA) where: Base-Base interactions energy: -238.904 where: short stacking energy: -132.833 Base-Backbone interact. energy: 0.663 local terms energy: -134.866972 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -352.318457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.318457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.318457 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.951 local terms energy: -129.514447 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -30.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -290.295806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.295806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.295806 (E_RNA) where: Base-Base interactions energy: -182.134 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.170 local terms energy: -107.991759 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -306.035820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.035820 (E_RNA) where: Base-Base interactions energy: -188.227 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.400 local terms energy: -117.408772 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -202.734798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.734798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.734798 (E_RNA) where: Base-Base interactions energy: -106.248 where: short stacking energy: -77.133 Base-Backbone interact. energy: -0.782 local terms energy: -95.704896 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -198.334529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.334529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.334529 (E_RNA) where: Base-Base interactions energy: -112.704 where: short stacking energy: -58.979 Base-Backbone interact. energy: -0.276 local terms energy: -85.354733 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: 1.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -197.028638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.028638 (E_RNA) where: Base-Base interactions energy: -94.469 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.195 local terms energy: -102.364458 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -129.580004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.580004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.580004 (E_RNA) where: Base-Base interactions energy: -41.448 where: short stacking energy: -41.448 Base-Backbone interact. energy: -0.057 local terms energy: -88.075855 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -128.647762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.647762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.647762 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -50.925 Base-Backbone interact. energy: -0.201 local terms energy: -77.246013 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -388.728844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.728844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.728844 (E_RNA) where: Base-Base interactions energy: -263.743 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.093 local terms energy: -124.893136 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -377.557235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.557235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.557235 (E_RNA) where: Base-Base interactions energy: -239.825 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.395 local terms energy: -137.337386 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -377.995942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.995942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.995942 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -128.626 Base-Backbone interact. energy: 0.542 local terms energy: -133.832195 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -36.849 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -291.804827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.804827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.804827 (E_RNA) where: Base-Base interactions energy: -177.273 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.657 local terms energy: -113.875186 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -287.874965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.874965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.874965 (E_RNA) where: Base-Base interactions energy: -176.609 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.168 local terms energy: -111.097770 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -188.945476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.945476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.945476 (E_RNA) where: Base-Base interactions energy: -98.430 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.167 local terms energy: -90.348785 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -208.589776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.589776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.589776 (E_RNA) where: Base-Base interactions energy: -116.293 where: short stacking energy: -58.790 Base-Backbone interact. energy: -0.900 local terms energy: -91.397076 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -168.125172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.125172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.125172 (E_RNA) where: Base-Base interactions energy: -83.605 where: short stacking energy: -42.084 Base-Backbone interact. energy: 1.005 local terms energy: -85.524449 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -138.888510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.888510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.888510 (E_RNA) where: Base-Base interactions energy: -53.498 where: short stacking energy: -54.499 Base-Backbone interact. energy: 0.433 local terms energy: -85.823709 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -135.685762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.685762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.685762 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -39.341 Base-Backbone interact. energy: -0.863 local terms energy: -81.252996 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -5.539 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: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -392.050501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.050501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.050501 (E_RNA) where: Base-Base interactions energy: -254.731 where: short stacking energy: -134.370 Base-Backbone interact. energy: 0.829 local terms energy: -138.148339 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -36.846 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -381.449583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.449583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.449583 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.199 local terms energy: -124.613704 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -29.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -355.252578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.252578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.252578 (E_RNA) where: Base-Base interactions energy: -230.859 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.178 local terms energy: -124.215635 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -294.480790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.480790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.480790 (E_RNA) where: Base-Base interactions energy: -179.991 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.216 local terms energy: -114.273734 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -297.924284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.924284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.924284 (E_RNA) where: Base-Base interactions energy: -188.075 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.019 local terms energy: -109.829860 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -207.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.444530 (E_RNA) where: Base-Base interactions energy: -108.552 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.043 local terms energy: -98.849481 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -206.181237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.181237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.181237 (E_RNA) where: Base-Base interactions energy: -121.359 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.366 local terms energy: -84.456798 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -169.206177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.206177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.206177 (E_RNA) where: Base-Base interactions energy: -82.983 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.200 local terms energy: -86.022653 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -12.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -133.338502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.338502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.338502 (E_RNA) where: Base-Base interactions energy: -53.675 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.358 local terms energy: -79.305491 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -125.128097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.128097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.128097 (E_RNA) where: Base-Base interactions energy: -47.447 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.291 local terms energy: -77.389291 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: 2.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -375.276715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.276715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.276715 (E_RNA) where: Base-Base interactions energy: -244.062 where: short stacking energy: -137.860 Base-Backbone interact. energy: -0.105 local terms energy: -131.109421 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -370.852392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.852392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.852392 (E_RNA) where: Base-Base interactions energy: -243.468 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.118 local terms energy: -127.266767 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -364.333983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.333983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.333983 (E_RNA) where: Base-Base interactions energy: -233.886 where: short stacking energy: -117.521 Base-Backbone interact. energy: -0.211 local terms energy: -130.237285 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -309.096862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.096862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.096862 (E_RNA) where: Base-Base interactions energy: -183.110 where: short stacking energy: -103.595 Base-Backbone interact. energy: 0.118 local terms energy: -126.104900 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -281.071221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.071221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.071221 (E_RNA) where: Base-Base interactions energy: -168.182 where: short stacking energy: -90.431 Base-Backbone interact. energy: -0.702 local terms energy: -112.187682 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -215.989310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.989310 (E_RNA) where: Base-Base interactions energy: -123.390 where: short stacking energy: -74.158 Base-Backbone interact. energy: -1.023 local terms energy: -91.576463 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -213.278614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.278614 (E_RNA) where: Base-Base interactions energy: -109.047 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.193 local terms energy: -104.038573 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -149.171185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.171185 (E_RNA) where: Base-Base interactions energy: -64.299 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.242 local terms energy: -84.629798 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -153.140662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.140662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.140662 (E_RNA) where: Base-Base interactions energy: -87.176 where: short stacking energy: -50.101 Base-Backbone interact. energy: 0.913 local terms energy: -66.877083 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -127.741473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.741473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.741473 (E_RNA) where: Base-Base interactions energy: -48.925 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.652 local terms energy: -78.164877 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -0.304 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -384.702707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702707 (E_RNA) where: Base-Base interactions energy: -252.960 where: short stacking energy: -124.359 Base-Backbone interact. energy: -0.185 local terms energy: -131.557684 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -361.850788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.850788 (E_RNA) where: Base-Base interactions energy: -228.832 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.077 local terms energy: -132.942711 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -35.819 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -353.584578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.584578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.584578 (E_RNA) where: Base-Base interactions energy: -223.412 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.244 local terms energy: -129.928358 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -306.265468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.265468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.265468 (E_RNA) where: Base-Base interactions energy: -184.260 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.213 local terms energy: -121.791885 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -270.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697515 (E_RNA) where: Base-Base interactions energy: -172.249 where: short stacking energy: -104.698 Base-Backbone interact. energy: -0.283 local terms energy: -98.165421 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -243.595820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.595820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.595820 (E_RNA) where: Base-Base interactions energy: -146.058 where: short stacking energy: -82.024 Base-Backbone interact. energy: -0.099 local terms energy: -97.438550 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -195.521353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.521353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.521353 (E_RNA) where: Base-Base interactions energy: -101.248 where: short stacking energy: -72.869 Base-Backbone interact. energy: -0.213 local terms energy: -94.060364 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -141.783189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.783189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.783189 (E_RNA) where: Base-Base interactions energy: -46.790 where: short stacking energy: -45.265 Base-Backbone interact. energy: -0.083 local terms energy: -94.909734 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -5.926 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: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -138.867894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.867894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.867894 (E_RNA) where: Base-Base interactions energy: -52.049 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.607 local terms energy: -86.211840 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -123.506577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.506577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.506577 (E_RNA) where: Base-Base interactions energy: -58.045 where: short stacking energy: -28.051 Base-Backbone interact. energy: -1.051 local terms energy: -64.409942 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: 4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -380.983220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.983220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.983220 (E_RNA) where: Base-Base interactions energy: -248.918 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.683 local terms energy: -131.382666 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -369.824512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.824512 (E_RNA) where: Base-Base interactions energy: -235.774 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.064 local terms energy: -133.986881 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -357.983857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.983857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.983857 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.014 local terms energy: -127.509807 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -297.444797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444797 (E_RNA) where: Base-Base interactions energy: -174.419 where: short stacking energy: -96.847 Base-Backbone interact. energy: -0.122 local terms energy: -122.903215 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -281.373432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.373432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.373432 (E_RNA) where: Base-Base interactions energy: -163.357 where: short stacking energy: -75.830 Base-Backbone interact. energy: -1.095 local terms energy: -116.921695 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -229.772529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.772529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.772529 (E_RNA) where: Base-Base interactions energy: -125.757 where: short stacking energy: -72.232 Base-Backbone interact. energy: -0.432 local terms energy: -103.584276 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -163.815816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.815816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.815816 (E_RNA) where: Base-Base interactions energy: -81.232 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.327 local terms energy: -82.257256 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -139.907019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.907019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.907019 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.302 local terms energy: -78.776510 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -146.633200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.633200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.633200 (E_RNA) where: Base-Base interactions energy: -66.148 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.144 local terms energy: -80.341779 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -118.865728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.865728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.865728 (E_RNA) where: Base-Base interactions energy: -40.667 where: short stacking energy: -34.213 Base-Backbone interact. energy: 1.028 local terms energy: -79.227022 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -379.918598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.918598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918598 (E_RNA) where: Base-Base interactions energy: -244.401 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.242 local terms energy: -135.275669 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -378.593849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.593849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.593849 (E_RNA) where: Base-Base interactions energy: -251.234 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.338 local terms energy: -127.022610 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -351.266200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.266200 (E_RNA) where: Base-Base interactions energy: -227.610 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.540 local terms energy: -123.116560 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -306.091549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.091549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.091549 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.432 local terms energy: -109.470894 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -287.390230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.390230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.390230 (E_RNA) where: Base-Base interactions energy: -173.332 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.967 local terms energy: -113.091633 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -232.946117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.946117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.946117 (E_RNA) where: Base-Base interactions energy: -132.756 where: short stacking energy: -77.090 Base-Backbone interact. energy: -0.377 local terms energy: -99.813612 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -17.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -159.563502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.563502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.563502 (E_RNA) where: Base-Base interactions energy: -64.091 where: short stacking energy: -64.191 Base-Backbone interact. energy: 1.281 local terms energy: -96.754006 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -166.275181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275181 (E_RNA) where: Base-Base interactions energy: -89.237 where: short stacking energy: -54.949 Base-Backbone interact. energy: 4.346 local terms energy: -81.384548 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -126.802417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.802417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.802417 (E_RNA) where: Base-Base interactions energy: -60.010 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.252 local terms energy: -66.540278 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -136.565381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.565381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.565381 (E_RNA) where: Base-Base interactions energy: -58.961 where: short stacking energy: -41.932 Base-Backbone interact. energy: -0.829 local terms energy: -76.775285 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -7.484 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: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -377.149514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.149514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.149514 (E_RNA) where: Base-Base interactions energy: -250.385 where: short stacking energy: -135.798 Base-Backbone interact. energy: 0.327 local terms energy: -127.091776 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -374.425465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425465 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.171 local terms energy: -132.883844 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -372.906823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.906823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.906823 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -123.377 Base-Backbone interact. energy: 0.705 local terms energy: -122.401942 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -301.292679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.292679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.292679 (E_RNA) where: Base-Base interactions energy: -190.100 where: short stacking energy: -88.882 Base-Backbone interact. energy: -0.266 local terms energy: -110.926499 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -285.102372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.102372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.102372 (E_RNA) where: Base-Base interactions energy: -173.445 where: short stacking energy: -99.379 Base-Backbone interact. energy: 2.897 local terms energy: -114.553901 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -242.003018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.003018 (E_RNA) where: Base-Base interactions energy: -136.005 where: short stacking energy: -73.817 Base-Backbone interact. energy: -1.030 local terms energy: -104.967825 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -154.881014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.881014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.881014 (E_RNA) where: Base-Base interactions energy: -69.637 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.597 local terms energy: -84.646888 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -9.371 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: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -146.146135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.146135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.146135 (E_RNA) where: Base-Base interactions energy: -57.936 where: short stacking energy: -33.577 Base-Backbone interact. energy: -0.942 local terms energy: -87.268614 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -136.526428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.526428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.526428 (E_RNA) where: Base-Base interactions energy: -53.789 where: short stacking energy: -53.989 Base-Backbone interact. energy: -0.070 local terms energy: -82.667416 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -121.641132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.641132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.641132 (E_RNA) where: Base-Base interactions energy: -38.314 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.142 local terms energy: -83.185504 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -393.614434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.614434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.614434 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.176 local terms energy: -132.536459 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -365.351344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.351344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.351344 (E_RNA) where: Base-Base interactions energy: -229.209 where: short stacking energy: -128.350 Base-Backbone interact. energy: -0.111 local terms energy: -136.031027 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -367.329478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.329478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.329478 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.177 local terms energy: -118.321447 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -291.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.078530 (E_RNA) where: Base-Base interactions energy: -175.065 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.296 local terms energy: -115.717038 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -259.653629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.653629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.653629 (E_RNA) where: Base-Base interactions energy: -153.900 where: short stacking energy: -92.679 Base-Backbone interact. energy: -0.173 local terms energy: -105.579930 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -23.609 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -268.262050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.262050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.262050 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -92.677 Base-Backbone interact. energy: -1.444 local terms energy: -113.843377 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -14.443 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -146.074185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.074185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.074185 (E_RNA) where: Base-Base interactions energy: -62.216 where: short stacking energy: -42.515 Base-Backbone interact. energy: -1.215 local terms energy: -82.643077 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -11.853 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -139.167617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.167617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.167617 (E_RNA) where: Base-Base interactions energy: -52.634 where: short stacking energy: -44.560 Base-Backbone interact. energy: -0.190 local terms energy: -86.343463 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -127.749819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.749819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.749819 (E_RNA) where: Base-Base interactions energy: -54.187 where: short stacking energy: -36.672 Base-Backbone interact. energy: 1.201 local terms energy: -74.763201 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -112.756727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.756727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.756727 (E_RNA) where: Base-Base interactions energy: -29.247 where: short stacking energy: -26.342 Base-Backbone interact. energy: 0.248 local terms energy: -83.757531 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: 3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -392.531244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531244 (E_RNA) where: Base-Base interactions energy: -254.489 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.969 local terms energy: -137.073495 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -384.920472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.920472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.920472 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -122.609 Base-Backbone interact. energy: -1.295 local terms energy: -130.103241 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -30.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -345.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.301476 (E_RNA) where: Base-Base interactions energy: -222.075 where: short stacking energy: -115.372 Base-Backbone interact. energy: -0.727 local terms energy: -122.498737 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -31.434 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: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -307.377097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.377097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.377097 (E_RNA) where: Base-Base interactions energy: -190.991 where: short stacking energy: -93.350 Base-Backbone interact. energy: -1.101 local terms energy: -115.284994 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -254.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.936566 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.189 local terms energy: -111.369882 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -246.365407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.365407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.365407 (E_RNA) where: Base-Base interactions energy: -142.531 where: short stacking energy: -83.344 Base-Backbone interact. energy: 0.642 local terms energy: -104.476999 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -145.223068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.223068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.223068 (E_RNA) where: Base-Base interactions energy: -47.371 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.130 local terms energy: -97.721967 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -133.677929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.677929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.677929 (E_RNA) where: Base-Base interactions energy: -58.692 where: short stacking energy: -58.516 Base-Backbone interact. energy: -0.386 local terms energy: -74.600371 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -151.227559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.227559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.227559 (E_RNA) where: Base-Base interactions energy: -68.052 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.144 local terms energy: -83.031267 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -128.259439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.259439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.259439 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.355 local terms energy: -76.928591 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -383.699750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.699750 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.850 local terms energy: -131.179461 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -388.936328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936328 (E_RNA) where: Base-Base interactions energy: -247.316 where: short stacking energy: -130.272 Base-Backbone interact. energy: -0.290 local terms energy: -141.329529 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -315.401155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.401155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.401155 (E_RNA) where: Base-Base interactions energy: -205.600 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.282 local terms energy: -109.518312 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -342.436173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.436173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.436173 (E_RNA) where: Base-Base interactions energy: -216.028 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.291 local terms energy: -126.116629 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -255.335202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.335202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.335202 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.860 local terms energy: -107.172437 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -251.508402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.508402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.508402 (E_RNA) where: Base-Base interactions energy: -144.599 where: short stacking energy: -72.031 Base-Backbone interact. energy: -0.286 local terms energy: -106.623272 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -165.548282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.548282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.548282 (E_RNA) where: Base-Base interactions energy: -74.614 where: short stacking energy: -48.781 Base-Backbone interact. energy: -0.864 local terms energy: -90.070071 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -145.818408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.818408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.818408 (E_RNA) where: Base-Base interactions energy: -54.832 where: short stacking energy: -51.522 Base-Backbone interact. energy: -2.086 local terms energy: -88.900097 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -132.131830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.131830 (E_RNA) where: Base-Base interactions energy: -61.442 where: short stacking energy: -48.996 Base-Backbone interact. energy: -0.160 local terms energy: -70.530301 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -119.983902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.983902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.983902 (E_RNA) where: Base-Base interactions energy: -41.385 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.540 local terms energy: -78.059042 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -387.609770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.609770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.609770 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -125.489 Base-Backbone interact. energy: 0.029 local terms energy: -131.562995 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -399.021497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.021497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.021497 (E_RNA) where: Base-Base interactions energy: -250.971 where: short stacking energy: -130.691 Base-Backbone interact. energy: -0.704 local terms energy: -147.346697 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -334.726440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.726440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.726440 (E_RNA) where: Base-Base interactions energy: -220.943 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.800 local terms energy: -112.983937 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -358.784100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.784100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.784100 (E_RNA) where: Base-Base interactions energy: -233.424 where: short stacking energy: -125.787 Base-Backbone interact. energy: -1.190 local terms energy: -124.170821 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -32.682 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: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -264.376678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.376678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.376678 (E_RNA) where: Base-Base interactions energy: -166.295 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.080 local terms energy: -98.002028 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -13.237 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: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -256.146905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.146905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.146905 (E_RNA) where: Base-Base interactions energy: -148.657 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.103 local terms energy: -107.387178 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -27.198 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -215.287117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.287117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.287117 (E_RNA) where: Base-Base interactions energy: -124.806 where: short stacking energy: -61.804 Base-Backbone interact. energy: -0.094 local terms energy: -90.387312 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -139.195541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.195541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.195541 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.240 local terms energy: -90.821425 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -132.495144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.495144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.495144 (E_RNA) where: Base-Base interactions energy: -64.930 where: short stacking energy: -51.984 Base-Backbone interact. energy: 0.657 local terms energy: -68.221967 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -123.173270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.173270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.173270 (E_RNA) where: Base-Base interactions energy: -39.111 where: short stacking energy: -38.115 Base-Backbone interact. energy: 2.262 local terms energy: -86.324570 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -393.548824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.548824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.548824 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.261 local terms energy: -131.803374 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -367.131653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.131653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131653 (E_RNA) where: Base-Base interactions energy: -244.711 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.546 local terms energy: -121.874835 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -359.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136174 (E_RNA) where: Base-Base interactions energy: -226.590 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.270 local terms energy: -132.276311 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -308.399052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.399052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.399052 (E_RNA) where: Base-Base interactions energy: -193.704 where: short stacking energy: -98.243 Base-Backbone interact. energy: 2.611 local terms energy: -117.306025 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -302.507675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.507675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.507675 (E_RNA) where: Base-Base interactions energy: -185.014 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.221 local terms energy: -117.273600 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -233.407729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.407729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.407729 (E_RNA) where: Base-Base interactions energy: -133.427 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.159 local terms energy: -99.821212 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -216.693898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.693898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.693898 (E_RNA) where: Base-Base interactions energy: -115.407 where: short stacking energy: -65.857 Base-Backbone interact. energy: -0.248 local terms energy: -101.039004 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -144.498611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.498611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.498611 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -56.879 Base-Backbone interact. energy: 0.728 local terms energy: -84.976052 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -123.333576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.333576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.333576 (E_RNA) where: Base-Base interactions energy: -40.544 where: short stacking energy: -36.888 Base-Backbone interact. energy: 1.450 local terms energy: -84.239950 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -123.689554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.689554 (E_RNA) where: Base-Base interactions energy: -43.165 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.206 local terms energy: -80.318048 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -395.359628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.359628 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -140.557 Base-Backbone interact. energy: -0.314 local terms energy: -134.829312 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -376.882843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.882843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.882843 (E_RNA) where: Base-Base interactions energy: -239.224 where: short stacking energy: -116.806 Base-Backbone interact. energy: -0.714 local terms energy: -136.943888 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -362.774339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774339 (E_RNA) where: Base-Base interactions energy: -233.644 where: short stacking energy: -128.492 Base-Backbone interact. energy: -1.374 local terms energy: -127.756297 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -335.993041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.993041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.993041 (E_RNA) where: Base-Base interactions energy: -222.532 where: short stacking energy: -110.812 Base-Backbone interact. energy: 0.414 local terms energy: -113.874847 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -285.087385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.087385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.087385 (E_RNA) where: Base-Base interactions energy: -173.616 where: short stacking energy: -90.882 Base-Backbone interact. energy: -0.078 local terms energy: -111.393693 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -22.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -231.197102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.197102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197102 (E_RNA) where: Base-Base interactions energy: -131.936 where: short stacking energy: -74.238 Base-Backbone interact. energy: -0.228 local terms energy: -99.033164 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -216.414313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.414313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.414313 (E_RNA) where: Base-Base interactions energy: -116.857 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.284 local terms energy: -99.274081 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -164.307363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.307363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.307363 (E_RNA) where: Base-Base interactions energy: -77.403 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.429 local terms energy: -86.475391 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -136.701171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.701171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.701171 (E_RNA) where: Base-Base interactions energy: -51.501 where: short stacking energy: -49.762 Base-Backbone interact. energy: -1.005 local terms energy: -84.194974 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -129.196141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.196141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.196141 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -56.417 Base-Backbone interact. energy: -0.303 local terms energy: -72.257986 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: 1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -399.420263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.420263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.420263 (E_RNA) where: Base-Base interactions energy: -259.476 where: short stacking energy: -143.064 Base-Backbone interact. energy: 1.842 local terms energy: -141.786346 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -371.644465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.644465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.644465 (E_RNA) where: Base-Base interactions energy: -243.732 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.393 local terms energy: -127.520228 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -347.527483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.527483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.527483 (E_RNA) where: Base-Base interactions energy: -229.020 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.372 local terms energy: -118.136233 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -26.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -332.121455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.121455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.121455 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -100.951 Base-Backbone interact. energy: -0.481 local terms energy: -118.884922 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -327.326669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.326669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.326669 (E_RNA) where: Base-Base interactions energy: -206.700 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.310 local terms energy: -120.316789 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -195.685813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685813 (E_RNA) where: Base-Base interactions energy: -96.817 where: short stacking energy: -60.416 Base-Backbone interact. energy: -0.119 local terms energy: -98.749842 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -216.346255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.346255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346255 (E_RNA) where: Base-Base interactions energy: -124.817 where: short stacking energy: -70.716 Base-Backbone interact. energy: -0.113 local terms energy: -91.416411 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -150.550021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.550021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.550021 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -53.839 Base-Backbone interact. energy: 0.148 local terms energy: -88.275341 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -9.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -140.512301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.512301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.512301 (E_RNA) where: Base-Base interactions energy: -60.053 where: short stacking energy: -54.543 Base-Backbone interact. energy: -0.434 local terms energy: -80.025019 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -151.885916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.885916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.885916 (E_RNA) where: Base-Base interactions energy: -63.296 where: short stacking energy: -63.288 Base-Backbone interact. energy: 0.846 local terms energy: -89.436152 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -392.344842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.344842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.344842 (E_RNA) where: Base-Base interactions energy: -251.708 where: short stacking energy: -140.013 Base-Backbone interact. energy: -0.082 local terms energy: -140.554958 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -362.983245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.983245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.983245 (E_RNA) where: Base-Base interactions energy: -240.036 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.231 local terms energy: -122.715434 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -366.275305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.275305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.275305 (E_RNA) where: Base-Base interactions energy: -247.538 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.063 local terms energy: -118.674695 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -311.720842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.720842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720842 (E_RNA) where: Base-Base interactions energy: -205.380 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.259 local terms energy: -106.081522 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -267.422065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.422065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.422065 (E_RNA) where: Base-Base interactions energy: -166.565 where: short stacking energy: -68.212 Base-Backbone interact. energy: -0.488 local terms energy: -100.368927 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -213.128545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.128545 (E_RNA) where: Base-Base interactions energy: -117.274 where: short stacking energy: -68.475 Base-Backbone interact. energy: 1.725 local terms energy: -97.579878 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -176.407486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.407486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.407486 (E_RNA) where: Base-Base interactions energy: -83.297 where: short stacking energy: -53.930 Base-Backbone interact. energy: -0.814 local terms energy: -92.296885 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -141.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.109561 (E_RNA) where: Base-Base interactions energy: -57.610 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.445 local terms energy: -83.054661 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.575 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -168.488810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.488810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.488810 (E_RNA) where: Base-Base interactions energy: -80.999 where: short stacking energy: -42.788 Base-Backbone interact. energy: 0.417 local terms energy: -87.906070 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: 3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -159.990344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.990344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.990344 (E_RNA) where: Base-Base interactions energy: -88.155 where: short stacking energy: -50.067 Base-Backbone interact. energy: -0.473 local terms energy: -71.362207 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -386.822330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.822330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822330 (E_RNA) where: Base-Base interactions energy: -252.536 where: short stacking energy: -140.177 Base-Backbone interact. energy: -0.473 local terms energy: -133.812939 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -368.295747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.295747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.295747 (E_RNA) where: Base-Base interactions energy: -245.779 where: short stacking energy: -119.104 Base-Backbone interact. energy: -0.176 local terms energy: -122.340447 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -25.301 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -342.053431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.053431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.053431 (E_RNA) where: Base-Base interactions energy: -224.199 where: short stacking energy: -99.202 Base-Backbone interact. energy: -0.655 local terms energy: -117.199029 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -322.810117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.810117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.810117 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -101.826 Base-Backbone interact. energy: -0.608 local terms energy: -111.971303 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -292.137193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.137193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.137193 (E_RNA) where: Base-Base interactions energy: -195.078 where: short stacking energy: -84.511 Base-Backbone interact. energy: -0.290 local terms energy: -96.769726 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -208.920777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.920777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.920777 (E_RNA) where: Base-Base interactions energy: -109.072 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.273 local terms energy: -99.575296 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -13.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -161.793184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.793184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.793184 (E_RNA) where: Base-Base interactions energy: -64.213 where: short stacking energy: -58.952 Base-Backbone interact. energy: -0.519 local terms energy: -97.060894 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -15.835 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: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -187.156178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.156178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.156178 (E_RNA) where: Base-Base interactions energy: -95.902 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.278 local terms energy: -90.976558 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -151.646346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.646346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.646346 (E_RNA) where: Base-Base interactions energy: -73.574 where: short stacking energy: -49.031 Base-Backbone interact. energy: -0.354 local terms energy: -77.719260 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -129.954299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.954299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.954299 (E_RNA) where: Base-Base interactions energy: -51.085 where: short stacking energy: -37.812 Base-Backbone interact. energy: -1.317 local terms energy: -77.551858 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -387.099650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.099650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.099650 (E_RNA) where: Base-Base interactions energy: -242.992 where: short stacking energy: -136.843 Base-Backbone interact. energy: -0.237 local terms energy: -143.870594 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -39.169 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -366.203658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.203658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.203658 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.159 local terms energy: -136.054208 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -358.215020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.215020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.215020 (E_RNA) where: Base-Base interactions energy: -239.994 where: short stacking energy: -122.464 Base-Backbone interact. energy: -0.296 local terms energy: -117.924687 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -329.463708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.463708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.463708 (E_RNA) where: Base-Base interactions energy: -218.358 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.105 local terms energy: -111.001200 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -281.309596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.309596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.309596 (E_RNA) where: Base-Base interactions energy: -175.626 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.889 local terms energy: -104.794612 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -230.303256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.303256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.303256 (E_RNA) where: Base-Base interactions energy: -125.158 where: short stacking energy: -75.335 Base-Backbone interact. energy: -0.133 local terms energy: -105.011806 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -158.202052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.202052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.202052 (E_RNA) where: Base-Base interactions energy: -75.675 where: short stacking energy: -59.652 Base-Backbone interact. energy: 2.146 local terms energy: -84.672754 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -196.447181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.447181 (E_RNA) where: Base-Base interactions energy: -105.755 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.966 local terms energy: -89.725652 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -136.320434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.320434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.320434 (E_RNA) where: Base-Base interactions energy: -48.649 where: short stacking energy: -47.222 Base-Backbone interact. energy: -0.275 local terms energy: -87.396184 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -116.114902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.114902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.114902 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.378 local terms energy: -75.203845 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -388.394846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.394846 (E_RNA) where: Base-Base interactions energy: -244.258 where: short stacking energy: -138.087 Base-Backbone interact. energy: -0.199 local terms energy: -143.937943 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -41.404 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: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -368.422184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.422184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422184 (E_RNA) where: Base-Base interactions energy: -242.330 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.063 local terms energy: -126.029919 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -316.285384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.285384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.285384 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -103.532 Base-Backbone interact. energy: -0.125 local terms energy: -109.754581 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -347.581205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.581205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.581205 (E_RNA) where: Base-Base interactions energy: -230.595 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.722 local terms energy: -116.264825 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -256.875911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.875911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.875911 (E_RNA) where: Base-Base interactions energy: -163.424 where: short stacking energy: -87.888 Base-Backbone interact. energy: -1.117 local terms energy: -92.334475 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -273.589996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.589996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.589996 (E_RNA) where: Base-Base interactions energy: -177.426 where: short stacking energy: -79.269 Base-Backbone interact. energy: -0.207 local terms energy: -95.956242 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -10.328 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -157.452593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.452593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.452593 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -60.130 Base-Backbone interact. energy: 1.027 local terms energy: -88.911637 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -222.276059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.276059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.276059 (E_RNA) where: Base-Base interactions energy: -127.719 where: short stacking energy: -66.584 Base-Backbone interact. energy: 0.901 local terms energy: -95.458250 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -15.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -129.707093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.707093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.707093 (E_RNA) where: Base-Base interactions energy: -58.389 where: short stacking energy: -50.991 Base-Backbone interact. energy: 0.978 local terms energy: -72.296570 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -130.742465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.742465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.742465 (E_RNA) where: Base-Base interactions energy: -50.827 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.158 local terms energy: -79.757517 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -386.215357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.215357 (E_RNA) where: Base-Base interactions energy: -243.737 where: short stacking energy: -132.456 Base-Backbone interact. energy: 0.874 local terms energy: -143.352160 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -358.605123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.605123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.605123 (E_RNA) where: Base-Base interactions energy: -236.529 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.679 local terms energy: -121.397095 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -315.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.751651 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -96.248 Base-Backbone interact. energy: -0.777 local terms energy: -112.477191 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -276.425411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.425411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.425411 (E_RNA) where: Base-Base interactions energy: -171.555 where: short stacking energy: -97.826 Base-Backbone interact. energy: -0.003 local terms energy: -104.867323 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -323.479445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.479445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.479445 (E_RNA) where: Base-Base interactions energy: -212.104 where: short stacking energy: -108.589 Base-Backbone interact. energy: -0.518 local terms energy: -110.858107 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -293.693759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.693759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.693759 (E_RNA) where: Base-Base interactions energy: -182.971 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.724 local terms energy: -109.998794 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -155.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.300349 (E_RNA) where: Base-Base interactions energy: -64.946 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.765 local terms energy: -89.589871 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -199.643771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.643771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.643771 (E_RNA) where: Base-Base interactions energy: -113.036 where: short stacking energy: -60.443 Base-Backbone interact. energy: -0.155 local terms energy: -86.453595 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -153.583385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.583385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.583385 (E_RNA) where: Base-Base interactions energy: -68.243 where: short stacking energy: -44.498 Base-Backbone interact. energy: -0.312 local terms energy: -85.028291 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -121.892264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.892264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.892264 (E_RNA) where: Base-Base interactions energy: -51.467 where: short stacking energy: -51.467 Base-Backbone interact. energy: -0.087 local terms energy: -70.338813 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -382.747481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.747481 (E_RNA) where: Base-Base interactions energy: -237.040 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.109 local terms energy: -145.599189 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -359.199587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.199587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.199587 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.048 local terms energy: -132.530448 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -330.758811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.758811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.758811 (E_RNA) where: Base-Base interactions energy: -209.625 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.561 local terms energy: -120.572979 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -306.205847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.205847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.205847 (E_RNA) where: Base-Base interactions energy: -187.532 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.596 local terms energy: -118.078042 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -343.903690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.903690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.903690 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.579 local terms energy: -122.314996 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -29.011 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -270.818658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818658 (E_RNA) where: Base-Base interactions energy: -175.267 where: short stacking energy: -64.104 Base-Backbone interact. energy: 1.805 local terms energy: -97.357007 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -214.373510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.373510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.373510 (E_RNA) where: Base-Base interactions energy: -115.697 where: short stacking energy: -65.785 Base-Backbone interact. energy: 0.798 local terms energy: -99.474169 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -6.594 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: 324 Temperature: 1.250000 Total energy: -146.918940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.918940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.918940 (E_RNA) where: Base-Base interactions energy: -54.683 where: short stacking energy: -46.446 Base-Backbone interact. energy: 0.550 local terms energy: -92.785568 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -132.079737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.079737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.079737 (E_RNA) where: Base-Base interactions energy: -51.520 where: short stacking energy: -41.218 Base-Backbone interact. energy: -0.923 local terms energy: -79.636870 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -117.960915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.960915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.960915 (E_RNA) where: Base-Base interactions energy: -41.326 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.597 local terms energy: -76.037896 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: 3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -368.431718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.431718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431718 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.006 local terms energy: -135.952622 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -363.235214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.235214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.235214 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -128.348 Base-Backbone interact. energy: -0.103 local terms energy: -124.937875 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -336.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.758113 (E_RNA) where: Base-Base interactions energy: -224.883 where: short stacking energy: -116.336 Base-Backbone interact. energy: 0.542 local terms energy: -112.417026 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -342.901627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.901627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.901627 (E_RNA) where: Base-Base interactions energy: -225.736 where: short stacking energy: -100.972 Base-Backbone interact. energy: 0.137 local terms energy: -117.302608 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -266.894684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.894684 (E_RNA) where: Base-Base interactions energy: -163.341 where: short stacking energy: -90.520 Base-Backbone interact. energy: -0.287 local terms energy: -103.266845 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -215.343012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.343012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.343012 (E_RNA) where: Base-Base interactions energy: -132.144 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.435 local terms energy: -82.764168 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -246.625225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.625225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.625225 (E_RNA) where: Base-Base interactions energy: -167.217 where: short stacking energy: -62.154 Base-Backbone interact. energy: 0.138 local terms energy: -79.545679 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -134.699768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.699768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.699768 (E_RNA) where: Base-Base interactions energy: -45.831 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.209 local terms energy: -88.659835 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -130.774708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.774708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.774708 (E_RNA) where: Base-Base interactions energy: -51.228 where: short stacking energy: -47.415 Base-Backbone interact. energy: -0.126 local terms energy: -79.420885 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -140.211262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.211262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.211262 (E_RNA) where: Base-Base interactions energy: -54.110 where: short stacking energy: -33.664 Base-Backbone interact. energy: -0.331 local terms energy: -85.770363 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -369.376293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.376293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.376293 (E_RNA) where: Base-Base interactions energy: -226.559 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.161 local terms energy: -142.655861 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -363.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275991 (E_RNA) where: Base-Base interactions energy: -238.288 where: short stacking energy: -121.527 Base-Backbone interact. energy: -0.048 local terms energy: -124.940034 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -361.734728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.734728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.734728 (E_RNA) where: Base-Base interactions energy: -245.955 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.566 local terms energy: -115.213264 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -324.455073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.455073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.455073 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -107.155 Base-Backbone interact. energy: -0.369 local terms energy: -117.187870 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -285.409667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409667 (E_RNA) where: Base-Base interactions energy: -177.692 where: short stacking energy: -103.933 Base-Backbone interact. energy: -0.275 local terms energy: -107.443278 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -19.187 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -206.517034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.517034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.517034 (E_RNA) where: Base-Base interactions energy: -118.150 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.683 local terms energy: -87.683080 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.755 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: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -258.490995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.490995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.490995 (E_RNA) where: Base-Base interactions energy: -167.042 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.815 local terms energy: -90.634092 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -141.360267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.360267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.360267 (E_RNA) where: Base-Base interactions energy: -59.681 where: short stacking energy: -47.736 Base-Backbone interact. energy: 4.136 local terms energy: -85.814839 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -133.855947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.855947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.855947 (E_RNA) where: Base-Base interactions energy: -54.510 where: short stacking energy: -52.322 Base-Backbone interact. energy: -0.752 local terms energy: -78.593590 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -134.798091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.798091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.798091 (E_RNA) where: Base-Base interactions energy: -54.458 where: short stacking energy: -34.166 Base-Backbone interact. energy: -0.313 local terms energy: -80.026806 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: 4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -363.913197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.913197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.913197 (E_RNA) where: Base-Base interactions energy: -233.687 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.289 local terms energy: -129.936892 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -352.368164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.368164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.368164 (E_RNA) where: Base-Base interactions energy: -237.779 where: short stacking energy: -105.015 Base-Backbone interact. energy: -0.189 local terms energy: -114.400620 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -351.075707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.075707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075707 (E_RNA) where: Base-Base interactions energy: -225.443 where: short stacking energy: -116.525 Base-Backbone interact. energy: -0.183 local terms energy: -125.450090 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -297.935241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.935241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.935241 (E_RNA) where: Base-Base interactions energy: -177.946 where: short stacking energy: -94.555 Base-Backbone interact. energy: -0.086 local terms energy: -119.902528 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -268.005819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.005819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.005819 (E_RNA) where: Base-Base interactions energy: -166.757 where: short stacking energy: -87.880 Base-Backbone interact. energy: -0.613 local terms energy: -100.635455 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -214.784898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.784898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784898 (E_RNA) where: Base-Base interactions energy: -120.673 where: short stacking energy: -70.309 Base-Backbone interact. energy: -1.089 local terms energy: -93.022237 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -189.338447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.338447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.338447 (E_RNA) where: Base-Base interactions energy: -89.347 where: short stacking energy: -66.368 Base-Backbone interact. energy: 2.109 local terms energy: -102.100795 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -136.057719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.057719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.057719 (E_RNA) where: Base-Base interactions energy: -57.348 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.390 local terms energy: -78.319433 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -153.019480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.019480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.019480 (E_RNA) where: Base-Base interactions energy: -54.113 where: short stacking energy: -49.774 Base-Backbone interact. energy: -0.181 local terms energy: -98.725408 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -138.287147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.287147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.287147 (E_RNA) where: Base-Base interactions energy: -62.612 where: short stacking energy: -56.372 Base-Backbone interact. energy: -0.117 local terms energy: -75.557889 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -361.038361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.038361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.038361 (E_RNA) where: Base-Base interactions energy: -225.508 where: short stacking energy: -125.196 Base-Backbone interact. energy: -0.268 local terms energy: -135.261821 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -358.305591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.305591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.305591 (E_RNA) where: Base-Base interactions energy: -251.985 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.337 local terms energy: -105.983317 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -319.623385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.623385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.623385 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.410 local terms energy: -118.555605 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -333.672820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.672820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.672820 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.180 local terms energy: -123.982908 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -229.478228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.478228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.478228 (E_RNA) where: Base-Base interactions energy: -121.904 where: short stacking energy: -70.269 Base-Backbone interact. energy: -0.142 local terms energy: -107.432460 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -16.577 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -268.466625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.466625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.466625 (E_RNA) where: Base-Base interactions energy: -172.142 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.560 local terms energy: -95.764836 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -192.877577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.877577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.877577 (E_RNA) where: Base-Base interactions energy: -101.631 where: short stacking energy: -66.434 Base-Backbone interact. energy: -0.228 local terms energy: -91.018915 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -126.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.790098 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -40.261 Base-Backbone interact. energy: -0.232 local terms energy: -85.019045 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: 2.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -130.024218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.024218 (E_RNA) where: Base-Base interactions energy: -44.508 where: short stacking energy: -41.733 Base-Backbone interact. energy: -1.038 local terms energy: -84.478101 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -120.039984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.039984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.039984 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.370 local terms energy: -79.936482 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -1.981 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -377.515833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.515833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.515833 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.026 local terms energy: -142.741772 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -365.199152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.199152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.199152 (E_RNA) where: Base-Base interactions energy: -249.998 where: short stacking energy: -114.933 Base-Backbone interact. energy: 2.015 local terms energy: -117.215701 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -317.878734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.878734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.878734 (E_RNA) where: Base-Base interactions energy: -203.263 where: short stacking energy: -93.704 Base-Backbone interact. energy: 0.288 local terms energy: -114.903378 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -317.504712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.504712 (E_RNA) where: Base-Base interactions energy: -200.331 where: short stacking energy: -107.096 Base-Backbone interact. energy: -0.272 local terms energy: -116.901996 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -228.624523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.624523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.624523 (E_RNA) where: Base-Base interactions energy: -122.970 where: short stacking energy: -76.099 Base-Backbone interact. energy: -1.410 local terms energy: -104.244013 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -257.342809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.342809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.342809 (E_RNA) where: Base-Base interactions energy: -161.586 where: short stacking energy: -79.271 Base-Backbone interact. energy: 0.518 local terms energy: -96.275159 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -198.918910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.918910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.918910 (E_RNA) where: Base-Base interactions energy: -115.825 where: short stacking energy: -77.408 Base-Backbone interact. energy: 0.702 local terms energy: -83.796198 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -131.761987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.761987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.761987 (E_RNA) where: Base-Base interactions energy: -45.074 where: short stacking energy: -45.074 Base-Backbone interact. energy: 1.873 local terms energy: -88.561113 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -142.180731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.180731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.180731 (E_RNA) where: Base-Base interactions energy: -60.905 where: short stacking energy: -45.856 Base-Backbone interact. energy: -0.109 local terms energy: -81.166200 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -129.312639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.312639 (E_RNA) where: Base-Base interactions energy: -42.941 where: short stacking energy: -30.502 Base-Backbone interact. energy: -0.608 local terms energy: -85.763384 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -360.812858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.812858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.812858 (E_RNA) where: Base-Base interactions energy: -228.419 where: short stacking energy: -122.970 Base-Backbone interact. energy: 1.073 local terms energy: -133.466826 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -356.848080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.848080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848080 (E_RNA) where: Base-Base interactions energy: -235.772 where: short stacking energy: -100.336 Base-Backbone interact. energy: 0.313 local terms energy: -121.389497 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -344.796750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.796750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796750 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.295 local terms energy: -123.496110 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -29.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -338.225719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.225719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.225719 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -111.108 Base-Backbone interact. energy: 0.564 local terms energy: -128.772944 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -294.424865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.424865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.424865 (E_RNA) where: Base-Base interactions energy: -180.905 where: short stacking energy: -90.377 Base-Backbone interact. energy: -0.966 local terms energy: -112.553072 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -245.450565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.450565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.450565 (E_RNA) where: Base-Base interactions energy: -147.580 where: short stacking energy: -89.009 Base-Backbone interact. energy: -0.037 local terms energy: -97.833291 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -185.845301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.845301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.845301 (E_RNA) where: Base-Base interactions energy: -98.914 where: short stacking energy: -57.754 Base-Backbone interact. energy: 0.028 local terms energy: -86.959000 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -151.062520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.062520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.062520 (E_RNA) where: Base-Base interactions energy: -68.686 where: short stacking energy: -68.021 Base-Backbone interact. energy: -0.275 local terms energy: -82.102266 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -134.011491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.011491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.011491 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -46.516 Base-Backbone interact. energy: -0.243 local terms energy: -86.276346 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -118.189517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.189517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.189517 (E_RNA) where: Base-Base interactions energy: -41.182 where: short stacking energy: -36.795 Base-Backbone interact. energy: -0.786 local terms energy: -76.221025 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: 1.069 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -374.539195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.539195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.539195 (E_RNA) where: Base-Base interactions energy: -239.402 where: short stacking energy: -134.511 Base-Backbone interact. energy: -0.003 local terms energy: -135.133712 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -364.965389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.965389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.965389 (E_RNA) where: Base-Base interactions energy: -242.800 where: short stacking energy: -112.139 Base-Backbone interact. energy: 1.495 local terms energy: -123.660566 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -339.584396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.584396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.584396 (E_RNA) where: Base-Base interactions energy: -225.168 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.252 local terms energy: -114.164520 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -346.236668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.236668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.236668 (E_RNA) where: Base-Base interactions energy: -224.155 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.534 local terms energy: -121.548124 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -279.835642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.835642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.835642 (E_RNA) where: Base-Base interactions energy: -179.323 where: short stacking energy: -89.891 Base-Backbone interact. energy: 0.591 local terms energy: -101.103058 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -22.009 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -236.726395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.726395 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.578 local terms energy: -93.968125 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -189.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.073354 (E_RNA) where: Base-Base interactions energy: -101.090 where: short stacking energy: -61.330 Base-Backbone interact. energy: 0.535 local terms energy: -88.518256 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.581 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -160.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.738167 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -62.674 Base-Backbone interact. energy: -0.873 local terms energy: -91.431946 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -127.919047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.919047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.919047 (E_RNA) where: Base-Base interactions energy: -51.323 where: short stacking energy: -47.045 Base-Backbone interact. energy: -0.131 local terms energy: -76.465583 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -2.290 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -138.965979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.965979 (E_RNA) where: Base-Base interactions energy: -57.962 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.215 local terms energy: -80.788593 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -364.678152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.678152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.678152 (E_RNA) where: Base-Base interactions energy: -220.881 where: short stacking energy: -126.060 Base-Backbone interact. energy: -0.528 local terms energy: -143.268952 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -350.960401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.960401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.960401 (E_RNA) where: Base-Base interactions energy: -221.761 where: short stacking energy: -107.742 Base-Backbone interact. energy: 1.978 local terms energy: -131.177437 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -358.373147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.373147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.373147 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.389 local terms energy: -134.790950 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -325.725596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.725596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.725596 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -108.253 Base-Backbone interact. energy: -0.130 local terms energy: -119.793695 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -268.509531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.509531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.509531 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -75.450 Base-Backbone interact. energy: -0.446 local terms energy: -108.222508 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -228.593790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593790 (E_RNA) where: Base-Base interactions energy: -130.762 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.211 local terms energy: -97.620928 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -18.023 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: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -185.044620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.044620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.044620 (E_RNA) where: Base-Base interactions energy: -84.780 where: short stacking energy: -47.818 Base-Backbone interact. energy: 1.018 local terms energy: -101.282500 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -142.163541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.163541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.163541 (E_RNA) where: Base-Base interactions energy: -54.783 where: short stacking energy: -45.382 Base-Backbone interact. energy: 0.007 local terms energy: -87.387286 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -2.431 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -127.937831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.937831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.937831 (E_RNA) where: Base-Base interactions energy: -49.299 where: short stacking energy: -42.810 Base-Backbone interact. energy: -0.094 local terms energy: -78.545020 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -118.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.176854 (E_RNA) where: Base-Base interactions energy: -44.999 where: short stacking energy: -37.955 Base-Backbone interact. energy: -0.944 local terms energy: -72.234291 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -3.739 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -364.564604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.564604 (E_RNA) where: Base-Base interactions energy: -230.261 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.153 local terms energy: -134.149643 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -353.946252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.946252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.946252 (E_RNA) where: Base-Base interactions energy: -232.667 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.625 local terms energy: -120.654068 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -355.854937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.854937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.854937 (E_RNA) where: Base-Base interactions energy: -234.903 where: short stacking energy: -108.162 Base-Backbone interact. energy: -0.355 local terms energy: -120.596351 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -25.616 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -332.722619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.722619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.722619 (E_RNA) where: Base-Base interactions energy: -207.087 where: short stacking energy: -96.720 Base-Backbone interact. energy: -1.050 local terms energy: -124.585950 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -282.130793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.130793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.130793 (E_RNA) where: Base-Base interactions energy: -173.719 where: short stacking energy: -83.274 Base-Backbone interact. energy: -0.665 local terms energy: -107.747046 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -205.181077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.181077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.181077 (E_RNA) where: Base-Base interactions energy: -100.545 where: short stacking energy: -59.772 Base-Backbone interact. energy: -1.202 local terms energy: -103.434180 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -196.098627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.098627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.098627 (E_RNA) where: Base-Base interactions energy: -95.666 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.655 local terms energy: -99.777152 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.510 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -164.618605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.618605 (E_RNA) where: Base-Base interactions energy: -62.114 where: short stacking energy: -51.643 Base-Backbone interact. energy: 0.384 local terms energy: -102.887703 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -128.459371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.459371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.459371 (E_RNA) where: Base-Base interactions energy: -49.551 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.268 local terms energy: -78.640792 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -2.203 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: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -115.676425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.676425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.676425 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -35.520 Base-Backbone interact. energy: 0.176 local terms energy: -78.182151 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -375.330606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.330606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.330606 (E_RNA) where: Base-Base interactions energy: -241.569 where: short stacking energy: -130.414 Base-Backbone interact. energy: -0.030 local terms energy: -133.731641 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -336.118649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.118649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.118649 (E_RNA) where: Base-Base interactions energy: -207.333 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.281 local terms energy: -128.504851 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -341.496226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.496226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.496226 (E_RNA) where: Base-Base interactions energy: -237.433 where: short stacking energy: -105.462 Base-Backbone interact. energy: 0.786 local terms energy: -104.848605 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -341.754510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.754510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.754510 (E_RNA) where: Base-Base interactions energy: -215.571 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.004 local terms energy: -126.179100 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -37.868 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -235.643288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.643288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.643288 (E_RNA) where: Base-Base interactions energy: -136.187 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.752 local terms energy: -98.704001 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -265.957459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.957459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.957459 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.585 local terms energy: -95.458515 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -165.144527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.144527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.144527 (E_RNA) where: Base-Base interactions energy: -71.428 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.289 local terms energy: -93.427217 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -181.341025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.341025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.341025 (E_RNA) where: Base-Base interactions energy: -83.431 where: short stacking energy: -62.993 Base-Backbone interact. energy: -0.341 local terms energy: -97.568583 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -126.804325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.804325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.804325 (E_RNA) where: Base-Base interactions energy: -42.752 where: short stacking energy: -39.051 Base-Backbone interact. energy: -0.169 local terms energy: -83.883277 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -3.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -140.576416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.576416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.576416 (E_RNA) where: Base-Base interactions energy: -57.939 where: short stacking energy: -50.010 Base-Backbone interact. energy: -1.914 local terms energy: -80.723403 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -375.059612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059612 (E_RNA) where: Base-Base interactions energy: -241.756 where: short stacking energy: -133.647 Base-Backbone interact. energy: -0.142 local terms energy: -133.162204 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -367.437440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.437440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437440 (E_RNA) where: Base-Base interactions energy: -252.883 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.126 local terms energy: -114.428648 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -351.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.837125 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.686 local terms energy: -119.170600 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -305.647624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.647624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.647624 (E_RNA) where: Base-Base interactions energy: -192.881 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.414 local terms energy: -112.352550 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -252.126769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.126769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.126769 (E_RNA) where: Base-Base interactions energy: -148.398 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.364 local terms energy: -103.364776 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -263.563050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.563050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.563050 (E_RNA) where: Base-Base interactions energy: -149.802 where: short stacking energy: -76.112 Base-Backbone interact. energy: -0.868 local terms energy: -112.893163 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -190.694438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.694438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.694438 (E_RNA) where: Base-Base interactions energy: -96.576 where: short stacking energy: -70.867 Base-Backbone interact. energy: 0.832 local terms energy: -94.950229 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -131.934083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.934083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.934083 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.453 local terms energy: -74.429680 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.532 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -151.588715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.588715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.588715 (E_RNA) where: Base-Base interactions energy: -79.923 where: short stacking energy: -49.431 Base-Backbone interact. energy: 1.801 local terms energy: -73.466576 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -142.124609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.124609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.124609 (E_RNA) where: Base-Base interactions energy: -59.298 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.630 local terms energy: -82.196298 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -381.350432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350432 (E_RNA) where: Base-Base interactions energy: -247.246 where: short stacking energy: -137.897 Base-Backbone interact. energy: -0.003 local terms energy: -134.101398 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -357.169307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.169307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.169307 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.336 local terms energy: -119.284032 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -344.311740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.311740 (E_RNA) where: Base-Base interactions energy: -225.193 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.178 local terms energy: -118.940790 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -328.001661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.001661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.001661 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.030 local terms energy: -124.620724 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -276.584340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.584340 (E_RNA) where: Base-Base interactions energy: -165.067 where: short stacking energy: -87.623 Base-Backbone interact. energy: -0.161 local terms energy: -111.355970 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -252.250698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.250698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.250698 (E_RNA) where: Base-Base interactions energy: -155.822 where: short stacking energy: -71.626 Base-Backbone interact. energy: -0.599 local terms energy: -95.829267 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -224.045172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.045172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.045172 (E_RNA) where: Base-Base interactions energy: -127.537 where: short stacking energy: -77.295 Base-Backbone interact. energy: 4.229 local terms energy: -100.736855 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -167.356511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.356511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.356511 (E_RNA) where: Base-Base interactions energy: -77.749 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.787 local terms energy: -88.821112 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -5.158 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: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -152.508896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.508896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.508896 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.043 local terms energy: -86.130906 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -136.310177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.310177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.310177 (E_RNA) where: Base-Base interactions energy: -59.549 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.332 local terms energy: -76.428584 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -372.164237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.164237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.164237 (E_RNA) where: Base-Base interactions energy: -228.091 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.133 local terms energy: -143.940330 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -372.073486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.073486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.073486 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.181 local terms energy: -127.679434 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -339.757796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.757796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.757796 (E_RNA) where: Base-Base interactions energy: -216.710 where: short stacking energy: -102.741 Base-Backbone interact. energy: -0.382 local terms energy: -122.665442 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -346.311983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.311983 (E_RNA) where: Base-Base interactions energy: -219.887 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.026 local terms energy: -126.399216 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -265.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.697405 (E_RNA) where: Base-Base interactions energy: -151.687 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.202 local terms energy: -113.808594 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -247.438467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.438467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.438467 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -80.867 Base-Backbone interact. energy: 0.407 local terms energy: -108.119685 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -19.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -235.847225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.847225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.847225 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -68.079 Base-Backbone interact. energy: -0.767 local terms energy: -85.471048 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -162.456506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.456506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.456506 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.377 local terms energy: -95.598297 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -121.687191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.687191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.687191 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.250 local terms energy: -76.808837 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -2.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -126.492089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.492089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.492089 (E_RNA) where: Base-Base interactions energy: -48.777 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.262 local terms energy: -77.452517 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -380.065940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.065940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.065940 (E_RNA) where: Base-Base interactions energy: -236.292 where: short stacking energy: -128.131 Base-Backbone interact. energy: -0.255 local terms energy: -143.518792 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -357.013142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.013142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.013142 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -108.612 Base-Backbone interact. energy: 0.406 local terms energy: -120.178137 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -352.877157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.877157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.877157 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.057 local terms energy: -130.680050 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -323.321612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.321612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.321612 (E_RNA) where: Base-Base interactions energy: -210.107 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.146 local terms energy: -113.068467 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -267.188480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.188480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.188480 (E_RNA) where: Base-Base interactions energy: -175.186 where: short stacking energy: -75.727 Base-Backbone interact. energy: -0.810 local terms energy: -91.192206 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -7.759 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: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -197.307808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.307808 (E_RNA) where: Base-Base interactions energy: -115.152 where: short stacking energy: -54.369 Base-Backbone interact. energy: -1.312 local terms energy: -80.843563 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -226.409696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.409696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.409696 (E_RNA) where: Base-Base interactions energy: -140.227 where: short stacking energy: -68.915 Base-Backbone interact. energy: -0.441 local terms energy: -85.741965 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -145.947881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.947881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.947881 (E_RNA) where: Base-Base interactions energy: -55.330 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.763 local terms energy: -89.854322 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -142.902369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.902369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.902369 (E_RNA) where: Base-Base interactions energy: -67.142 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.281 local terms energy: -75.479301 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -129.885202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.885202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.885202 (E_RNA) where: Base-Base interactions energy: -58.242 where: short stacking energy: -49.507 Base-Backbone interact. energy: 0.868 local terms energy: -72.510730 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -376.740685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.740685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.740685 (E_RNA) where: Base-Base interactions energy: -236.848 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.108 local terms energy: -139.784392 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -338.708333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.708333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.708333 (E_RNA) where: Base-Base interactions energy: -213.016 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.019 local terms energy: -125.673523 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -351.677146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.677146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.677146 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -111.880 Base-Backbone interact. energy: 0.554 local terms energy: -111.354496 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -24.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -316.434540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.434540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.434540 (E_RNA) where: Base-Base interactions energy: -200.883 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.377 local terms energy: -115.174238 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -280.095754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.095754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.095754 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -86.725 Base-Backbone interact. energy: -0.095 local terms energy: -104.339327 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -232.993255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.993255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.993255 (E_RNA) where: Base-Base interactions energy: -135.226 where: short stacking energy: -74.153 Base-Backbone interact. energy: -0.348 local terms energy: -97.419476 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -175.000202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.000202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.000202 (E_RNA) where: Base-Base interactions energy: -88.516 where: short stacking energy: -61.467 Base-Backbone interact. energy: 0.049 local terms energy: -86.533592 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -141.616226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.616226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.616226 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -45.788 Base-Backbone interact. energy: 3.998 local terms energy: -80.413237 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -135.947066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.947066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.947066 (E_RNA) where: Base-Base interactions energy: -51.897 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.374 local terms energy: -83.676483 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -124.341704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.341704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.341704 (E_RNA) where: Base-Base interactions energy: -38.214 where: short stacking energy: -35.300 Base-Backbone interact. energy: -0.499 local terms energy: -85.629091 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: 5.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -386.623656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.623656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.623656 (E_RNA) where: Base-Base interactions energy: -241.928 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.013 local terms energy: -144.682355 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -338.480606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.480606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.480606 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.234 local terms energy: -129.198704 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -335.552967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.552967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.552967 (E_RNA) where: Base-Base interactions energy: -222.915 where: short stacking energy: -95.926 Base-Backbone interact. energy: 0.182 local terms energy: -112.820434 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -332.404844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.404844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.404844 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.112 local terms energy: -115.155433 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -278.416551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.416551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.416551 (E_RNA) where: Base-Base interactions energy: -171.781 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.055 local terms energy: -106.580668 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -256.152474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.152474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.152474 (E_RNA) where: Base-Base interactions energy: -154.647 where: short stacking energy: -90.357 Base-Backbone interact. energy: -0.628 local terms energy: -100.877283 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -163.901923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.901923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.901923 (E_RNA) where: Base-Base interactions energy: -81.255 where: short stacking energy: -69.337 Base-Backbone interact. energy: 0.994 local terms energy: -83.641492 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -155.374563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.374563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.374563 (E_RNA) where: Base-Base interactions energy: -66.864 where: short stacking energy: -48.635 Base-Backbone interact. energy: -0.468 local terms energy: -88.042843 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -131.783475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.783475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.783475 (E_RNA) where: Base-Base interactions energy: -44.926 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.313 local terms energy: -86.544411 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -132.138445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.138445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.138445 (E_RNA) where: Base-Base interactions energy: -55.280 where: short stacking energy: -36.300 Base-Backbone interact. energy: 3.764 local terms energy: -80.622265 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: 1.526 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -380.288130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.288130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.288130 (E_RNA) where: Base-Base interactions energy: -245.810 where: short stacking energy: -136.570 Base-Backbone interact. energy: -0.010 local terms energy: -134.467509 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -342.614345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614345 (E_RNA) where: Base-Base interactions energy: -231.594 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.427 local terms energy: -110.593260 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -359.899065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.899065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.899065 (E_RNA) where: Base-Base interactions energy: -230.249 where: short stacking energy: -122.964 Base-Backbone interact. energy: 2.123 local terms energy: -131.772929 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -317.929968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.929968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.929968 (E_RNA) where: Base-Base interactions energy: -203.978 where: short stacking energy: -105.204 Base-Backbone interact. energy: 2.047 local terms energy: -115.999314 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -279.601365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.601365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.601365 (E_RNA) where: Base-Base interactions energy: -169.215 where: short stacking energy: -83.883 Base-Backbone interact. energy: -0.125 local terms energy: -110.261738 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -241.266884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.266884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.266884 (E_RNA) where: Base-Base interactions energy: -140.807 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.375 local terms energy: -100.085037 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -179.091794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.091794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.091794 (E_RNA) where: Base-Base interactions energy: -101.334 where: short stacking energy: -76.183 Base-Backbone interact. energy: -0.277 local terms energy: -77.481253 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -154.329929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.329929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.329929 (E_RNA) where: Base-Base interactions energy: -73.804 where: short stacking energy: -58.312 Base-Backbone interact. energy: 0.474 local terms energy: -81.000408 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -124.560663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.560663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.560663 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -39.382 Base-Backbone interact. energy: -0.332 local terms energy: -81.855453 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -133.672661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.672661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.672661 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -49.228 Base-Backbone interact. energy: 2.567 local terms energy: -85.440713 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -378.151002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.151002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.151002 (E_RNA) where: Base-Base interactions energy: -237.161 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.007 local terms energy: -140.982968 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -40.112 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: 342 Temperature: 0.950000 Total energy: -352.877674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.877674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.877674 (E_RNA) where: Base-Base interactions energy: -226.949 where: short stacking energy: -129.255 Base-Backbone interact. energy: -0.249 local terms energy: -125.679169 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -372.332452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.332452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332452 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -128.906 Base-Backbone interact. energy: 0.605 local terms energy: -133.282098 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -316.451707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.451707 (E_RNA) where: Base-Base interactions energy: -204.332 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.190 local terms energy: -111.928889 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -240.548863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.548863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.548863 (E_RNA) where: Base-Base interactions energy: -136.484 where: short stacking energy: -70.307 Base-Backbone interact. energy: 0.355 local terms energy: -104.419165 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -269.628984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.628984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.628984 (E_RNA) where: Base-Base interactions energy: -163.581 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.376 local terms energy: -105.671721 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -193.967367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.967367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.967367 (E_RNA) where: Base-Base interactions energy: -104.462 where: short stacking energy: -76.940 Base-Backbone interact. energy: 0.022 local terms energy: -89.527441 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -11.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -155.705311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.705311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.705311 (E_RNA) where: Base-Base interactions energy: -60.273 where: short stacking energy: -51.832 Base-Backbone interact. energy: -0.404 local terms energy: -95.028298 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -117.055961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.055961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.055961 (E_RNA) where: Base-Base interactions energy: -35.722 where: short stacking energy: -35.722 Base-Backbone interact. energy: 1.048 local terms energy: -82.381666 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -125.533397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.533397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.533397 (E_RNA) where: Base-Base interactions energy: -50.729 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.628 local terms energy: -74.176592 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -376.878086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.878086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.878086 (E_RNA) where: Base-Base interactions energy: -238.219 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.049 local terms energy: -138.610015 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -377.195851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.195851 (E_RNA) where: Base-Base interactions energy: -239.295 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.092 local terms energy: -137.808542 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -340.855392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.855392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.855392 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.453 local terms energy: -116.965603 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -30.423 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -316.145700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145700 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -102.530 Base-Backbone interact. energy: -0.385 local terms energy: -116.550021 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -246.828010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.828010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.828010 (E_RNA) where: Base-Base interactions energy: -152.341 where: short stacking energy: -74.072 Base-Backbone interact. energy: 0.066 local terms energy: -94.552874 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -262.261451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.261451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.261451 (E_RNA) where: Base-Base interactions energy: -164.370 where: short stacking energy: -70.384 Base-Backbone interact. energy: -1.529 local terms energy: -96.362467 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -188.605697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.605697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.605697 (E_RNA) where: Base-Base interactions energy: -91.909 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.310 local terms energy: -96.386607 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -139.219244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.219244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.219244 (E_RNA) where: Base-Base interactions energy: -49.595 where: short stacking energy: -49.595 Base-Backbone interact. energy: -0.111 local terms energy: -89.513297 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -138.113374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.113374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.113374 (E_RNA) where: Base-Base interactions energy: -58.105 where: short stacking energy: -44.286 Base-Backbone interact. energy: 1.114 local terms energy: -81.122065 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -130.271580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.271580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.271580 (E_RNA) where: Base-Base interactions energy: -46.564 where: short stacking energy: -43.667 Base-Backbone interact. energy: -0.931 local terms energy: -82.777290 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -390.343296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.343296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.343296 (E_RNA) where: Base-Base interactions energy: -256.399 where: short stacking energy: -128.611 Base-Backbone interact. energy: -0.701 local terms energy: -133.242914 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -376.625231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.625231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625231 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -132.358 Base-Backbone interact. energy: -0.052 local terms energy: -142.461780 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -349.787788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.787788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.787788 (E_RNA) where: Base-Base interactions energy: -216.207 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.162 local terms energy: -133.418234 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -315.104852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.104852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.104852 (E_RNA) where: Base-Base interactions energy: -203.842 where: short stacking energy: -101.480 Base-Backbone interact. energy: -0.608 local terms energy: -110.655227 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -271.608541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.608541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.608541 (E_RNA) where: Base-Base interactions energy: -161.459 where: short stacking energy: -68.148 Base-Backbone interact. energy: 0.579 local terms energy: -110.728209 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -203.702840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.702840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.702840 (E_RNA) where: Base-Base interactions energy: -108.103 where: short stacking energy: -66.599 Base-Backbone interact. energy: 2.436 local terms energy: -98.035214 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -246.337668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.337668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.337668 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.240 local terms energy: -96.010290 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -141.264896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.264896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.264896 (E_RNA) where: Base-Base interactions energy: -64.221 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.081 local terms energy: -76.963104 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -145.922402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.922402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.922402 (E_RNA) where: Base-Base interactions energy: -64.479 where: short stacking energy: -42.387 Base-Backbone interact. energy: 1.199 local terms energy: -82.641973 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -154.625810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.625810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.625810 (E_RNA) where: Base-Base interactions energy: -69.338 where: short stacking energy: -42.039 Base-Backbone interact. energy: -0.076 local terms energy: -85.212274 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -16.231 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: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -373.551578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.551578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.551578 (E_RNA) where: Base-Base interactions energy: -233.098 where: short stacking energy: -124.658 Base-Backbone interact. energy: -0.076 local terms energy: -140.377321 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -373.670854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.670854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.670854 (E_RNA) where: Base-Base interactions energy: -236.123 where: short stacking energy: -136.981 Base-Backbone interact. energy: 2.641 local terms energy: -140.188201 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -352.706782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.706782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.706782 (E_RNA) where: Base-Base interactions energy: -221.567 where: short stacking energy: -116.996 Base-Backbone interact. energy: -0.041 local terms energy: -131.098761 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -317.241420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.241420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.241420 (E_RNA) where: Base-Base interactions energy: -204.178 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.182 local terms energy: -112.881859 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -267.076694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.076694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.076694 (E_RNA) where: Base-Base interactions energy: -170.591 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.334 local terms energy: -96.151548 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -235.733796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.733796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.733796 (E_RNA) where: Base-Base interactions energy: -145.412 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.893 local terms energy: -89.428904 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -187.035083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.035083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.035083 (E_RNA) where: Base-Base interactions energy: -99.635 where: short stacking energy: -57.466 Base-Backbone interact. energy: 0.334 local terms energy: -87.734717 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: 0.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -128.784808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.784808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.784808 (E_RNA) where: Base-Base interactions energy: -51.294 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.292 local terms energy: -77.198771 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -125.833955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.833955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.833955 (E_RNA) where: Base-Base interactions energy: -47.874 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.651 local terms energy: -77.308579 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -124.735018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.735018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.735018 (E_RNA) where: Base-Base interactions energy: -45.838 where: short stacking energy: -34.652 Base-Backbone interact. energy: -0.383 local terms energy: -78.513316 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -378.421391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.421391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.421391 (E_RNA) where: Base-Base interactions energy: -242.974 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.175 local terms energy: -135.272486 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -372.245552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.245552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.245552 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.134 local terms energy: -123.149895 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -36.729 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: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -364.655956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.655956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.655956 (E_RNA) where: Base-Base interactions energy: -231.191 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.916 local terms energy: -132.549455 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -331.223736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.223736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.223736 (E_RNA) where: Base-Base interactions energy: -211.293 where: short stacking energy: -95.659 Base-Backbone interact. energy: -0.541 local terms energy: -119.389159 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -279.758003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.758003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.758003 (E_RNA) where: Base-Base interactions energy: -185.925 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.274 local terms energy: -93.559397 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -19.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -246.440271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.440271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.440271 (E_RNA) where: Base-Base interactions energy: -151.521 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.796 local terms energy: -94.122838 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -199.822029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.822029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.822029 (E_RNA) where: Base-Base interactions energy: -103.409 where: short stacking energy: -58.371 Base-Backbone interact. energy: -0.290 local terms energy: -96.122591 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -147.463741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.463741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.463741 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -55.861 Base-Backbone interact. energy: -0.239 local terms energy: -88.770604 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -144.974838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.974838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.974838 (E_RNA) where: Base-Base interactions energy: -59.400 where: short stacking energy: -58.808 Base-Backbone interact. energy: 0.201 local terms energy: -85.775331 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -113.753558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.753558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.753558 (E_RNA) where: Base-Base interactions energy: -39.870 where: short stacking energy: -35.131 Base-Backbone interact. energy: 2.344 local terms energy: -76.227372 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -385.584417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.584417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.584417 (E_RNA) where: Base-Base interactions energy: -246.459 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.245 local terms energy: -138.880589 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -380.858143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.858143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.858143 (E_RNA) where: Base-Base interactions energy: -244.973 where: short stacking energy: -130.342 Base-Backbone interact. energy: -0.023 local terms energy: -135.861889 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -340.254289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.254289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.254289 (E_RNA) where: Base-Base interactions energy: -217.391 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.205 local terms energy: -122.658812 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -344.284902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.284902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.284902 (E_RNA) where: Base-Base interactions energy: -236.087 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.476 local terms energy: -107.721169 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -270.256838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.256838 (E_RNA) where: Base-Base interactions energy: -169.178 where: short stacking energy: -83.811 Base-Backbone interact. energy: -0.220 local terms energy: -100.858896 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -10.408 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -263.048161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.048161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.048161 (E_RNA) where: Base-Base interactions energy: -176.890 where: short stacking energy: -86.647 Base-Backbone interact. energy: -0.323 local terms energy: -85.835120 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -145.349714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.349714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.349714 (E_RNA) where: Base-Base interactions energy: -62.742 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.550 local terms energy: -82.057283 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -137.410113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.410113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.410113 (E_RNA) where: Base-Base interactions energy: -52.163 where: short stacking energy: -49.563 Base-Backbone interact. energy: 0.115 local terms energy: -85.361951 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -143.421776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.421776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.421776 (E_RNA) where: Base-Base interactions energy: -48.857 where: short stacking energy: -33.249 Base-Backbone interact. energy: -0.142 local terms energy: -94.422579 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -4.278 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -124.443740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.443740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.443740 (E_RNA) where: Base-Base interactions energy: -52.934 where: short stacking energy: -49.381 Base-Backbone interact. energy: 1.055 local terms energy: -72.564808 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -369.820738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.820738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.820738 (E_RNA) where: Base-Base interactions energy: -238.161 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.125 local terms energy: -131.534888 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -34.332 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -365.627917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.627917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.627917 (E_RNA) where: Base-Base interactions energy: -232.848 where: short stacking energy: -117.914 Base-Backbone interact. energy: 1.854 local terms energy: -134.633639 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -339.583914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.583914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.583914 (E_RNA) where: Base-Base interactions energy: -223.486 where: short stacking energy: -103.489 Base-Backbone interact. energy: 0.521 local terms energy: -116.619560 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -326.726387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.726387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.726387 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -118.339 Base-Backbone interact. energy: 1.382 local terms energy: -128.870332 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -37.871 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: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -295.331751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.331751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.331751 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.452 local terms energy: -109.772148 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -23.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -278.278884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.278884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.278884 (E_RNA) where: Base-Base interactions energy: -173.639 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.361 local terms energy: -104.278894 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -155.765681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.765681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.765681 (E_RNA) where: Base-Base interactions energy: -69.136 where: short stacking energy: -50.698 Base-Backbone interact. energy: -0.483 local terms energy: -86.146338 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -150.575474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.575474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.575474 (E_RNA) where: Base-Base interactions energy: -57.712 where: short stacking energy: -48.724 Base-Backbone interact. energy: -0.371 local terms energy: -92.492105 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -6.946 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: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -126.805396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.805396 (E_RNA) where: Base-Base interactions energy: -46.442 where: short stacking energy: -33.267 Base-Backbone interact. energy: -0.945 local terms energy: -79.418694 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: 3.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -129.842261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.842261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.842261 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.463 local terms energy: -71.785354 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -370.136132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136132 (E_RNA) where: Base-Base interactions energy: -239.056 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.067 local terms energy: -131.013960 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -28.895 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -361.565960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.565960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.565960 (E_RNA) where: Base-Base interactions energy: -229.749 where: short stacking energy: -116.677 Base-Backbone interact. energy: 1.236 local terms energy: -133.053729 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -370.953436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.953436 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -123.389 Base-Backbone interact. energy: -1.009 local terms energy: -138.583445 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -319.294281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.294281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.294281 (E_RNA) where: Base-Base interactions energy: -198.737 where: short stacking energy: -94.758 Base-Backbone interact. energy: -0.256 local terms energy: -120.300813 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -301.417717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.417717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.417717 (E_RNA) where: Base-Base interactions energy: -185.968 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.518 local terms energy: -114.932026 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -265.657341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.657341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.657341 (E_RNA) where: Base-Base interactions energy: -173.948 where: short stacking energy: -83.807 Base-Backbone interact. energy: 1.158 local terms energy: -92.867561 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -194.197663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197663 (E_RNA) where: Base-Base interactions energy: -104.636 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.511 local terms energy: -89.051079 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -136.970406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.970406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.970406 (E_RNA) where: Base-Base interactions energy: -59.804 where: short stacking energy: -58.316 Base-Backbone interact. energy: -0.365 local terms energy: -76.801484 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -118.861382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.861382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.861382 (E_RNA) where: Base-Base interactions energy: -29.091 where: short stacking energy: -28.511 Base-Backbone interact. energy: 1.081 local terms energy: -90.851711 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: 1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -127.617850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.617850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.617850 (E_RNA) where: Base-Base interactions energy: -44.033 where: short stacking energy: -42.575 Base-Backbone interact. energy: -0.247 local terms energy: -83.338396 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -367.302683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.302683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.302683 (E_RNA) where: Base-Base interactions energy: -241.152 where: short stacking energy: -121.254 Base-Backbone interact. energy: 0.225 local terms energy: -126.375533 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -376.323129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.323129 (E_RNA) where: Base-Base interactions energy: -238.730 where: short stacking energy: -123.684 Base-Backbone interact. energy: 0.321 local terms energy: -137.914109 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -371.545708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.545708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545708 (E_RNA) where: Base-Base interactions energy: -238.585 where: short stacking energy: -130.216 Base-Backbone interact. energy: -0.180 local terms energy: -132.781260 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -338.337021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.337021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.337021 (E_RNA) where: Base-Base interactions energy: -218.803 where: short stacking energy: -114.874 Base-Backbone interact. energy: -0.799 local terms energy: -118.735783 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -29.496 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -271.113046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.113046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.113046 (E_RNA) where: Base-Base interactions energy: -170.370 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.195 local terms energy: -100.548099 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -251.228916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.228916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.228916 (E_RNA) where: Base-Base interactions energy: -151.470 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.397 local terms energy: -99.362210 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -203.744457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.744457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.744457 (E_RNA) where: Base-Base interactions energy: -98.389 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.154 local terms energy: -105.200704 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -17.026 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: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -140.473201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.473201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.473201 (E_RNA) where: Base-Base interactions energy: -58.190 where: short stacking energy: -37.705 Base-Backbone interact. energy: 2.028 local terms energy: -84.310404 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -5.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -147.360778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.360778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.360778 (E_RNA) where: Base-Base interactions energy: -64.988 where: short stacking energy: -37.398 Base-Backbone interact. energy: 0.868 local terms energy: -83.240517 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -6.470 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -146.706342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.706342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.706342 (E_RNA) where: Base-Base interactions energy: -71.150 where: short stacking energy: -42.878 Base-Backbone interact. energy: -0.790 local terms energy: -74.766392 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -367.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.128457 (E_RNA) where: Base-Base interactions energy: -232.087 where: short stacking energy: -120.460 Base-Backbone interact. energy: 0.412 local terms energy: -135.453316 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -383.009000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.009000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.009000 (E_RNA) where: Base-Base interactions energy: -248.218 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.029 local terms energy: -134.762316 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -387.904307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.904307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904307 (E_RNA) where: Base-Base interactions energy: -251.449 where: short stacking energy: -129.044 Base-Backbone interact. energy: -1.220 local terms energy: -135.235224 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -36.548 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -338.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.605149 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.173 local terms energy: -130.582374 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -299.301234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.301234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.301234 (E_RNA) where: Base-Base interactions energy: -186.576 where: short stacking energy: -88.543 Base-Backbone interact. energy: 0.374 local terms energy: -113.098826 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -257.841643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.841643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.841643 (E_RNA) where: Base-Base interactions energy: -164.023 where: short stacking energy: -72.702 Base-Backbone interact. energy: -1.165 local terms energy: -92.653156 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -209.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.589048 (E_RNA) where: Base-Base interactions energy: -104.382 where: short stacking energy: -73.978 Base-Backbone interact. energy: -0.196 local terms energy: -105.011409 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -135.625214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.625214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.625214 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.599 local terms energy: -85.714692 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -2.164 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -143.328910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.328910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.328910 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -49.695 Base-Backbone interact. energy: -0.285 local terms energy: -83.106007 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -131.784122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.784122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.784122 (E_RNA) where: Base-Base interactions energy: -52.261 where: short stacking energy: -46.460 Base-Backbone interact. energy: 0.655 local terms energy: -80.178849 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -14.174 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: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -387.371071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.371071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.371071 (E_RNA) where: Base-Base interactions energy: -253.359 where: short stacking energy: -131.789 Base-Backbone interact. energy: 0.581 local terms energy: -134.593259 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -362.994936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994936 (E_RNA) where: Base-Base interactions energy: -247.256 where: short stacking energy: -120.959 Base-Backbone interact. energy: -0.388 local terms energy: -115.350408 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -339.557510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.557510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.557510 (E_RNA) where: Base-Base interactions energy: -215.814 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.249 local terms energy: -123.494605 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -347.459568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.459568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.459568 (E_RNA) where: Base-Base interactions energy: -220.984 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.267 local terms energy: -126.208062 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -285.574545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.574545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.574545 (E_RNA) where: Base-Base interactions energy: -179.414 where: short stacking energy: -91.088 Base-Backbone interact. energy: -0.581 local terms energy: -105.579805 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -223.765613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.765613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.765613 (E_RNA) where: Base-Base interactions energy: -145.000 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.433 local terms energy: -78.333161 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -223.187127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.187127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.187127 (E_RNA) where: Base-Base interactions energy: -113.196 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.839 local terms energy: -109.152088 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -141.279996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.279996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.279996 (E_RNA) where: Base-Base interactions energy: -62.979 where: short stacking energy: -50.561 Base-Backbone interact. energy: -0.596 local terms energy: -77.705141 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -7.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -120.339760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.339760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.339760 (E_RNA) where: Base-Base interactions energy: -47.628 where: short stacking energy: -42.996 Base-Backbone interact. energy: -1.580 local terms energy: -71.131271 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -127.004188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.004188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.004188 (E_RNA) where: Base-Base interactions energy: -48.672 where: short stacking energy: -40.263 Base-Backbone interact. energy: -0.285 local terms energy: -78.046328 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -392.093029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093029 (E_RNA) where: Base-Base interactions energy: -246.428 where: short stacking energy: -132.303 Base-Backbone interact. energy: 0.769 local terms energy: -146.433544 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -361.858643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.858643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.858643 (E_RNA) where: Base-Base interactions energy: -238.413 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.079 local terms energy: -123.366801 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -348.821075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.821075 (E_RNA) where: Base-Base interactions energy: -229.951 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.393 local terms energy: -118.477443 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -347.142230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.142230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.142230 (E_RNA) where: Base-Base interactions energy: -221.819 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.185 local terms energy: -125.138001 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -288.117339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.117339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.117339 (E_RNA) where: Base-Base interactions energy: -182.093 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.936 local terms energy: -105.088887 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -256.975432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.975432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.975432 (E_RNA) where: Base-Base interactions energy: -155.496 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.131 local terms energy: -101.348468 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -214.003908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.003908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.003908 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.390 local terms energy: -88.230136 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -135.414199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.414199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.414199 (E_RNA) where: Base-Base interactions energy: -55.204 where: short stacking energy: -55.204 Base-Backbone interact. energy: -0.761 local terms energy: -79.448982 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -138.793043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.793043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.793043 (E_RNA) where: Base-Base interactions energy: -56.949 where: short stacking energy: -39.365 Base-Backbone interact. energy: -0.921 local terms energy: -80.922332 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -137.718013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.718013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.718013 (E_RNA) where: Base-Base interactions energy: -56.966 where: short stacking energy: -55.113 Base-Backbone interact. energy: 0.757 local terms energy: -81.509761 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -384.522551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.522551 (E_RNA) where: Base-Base interactions energy: -247.212 where: short stacking energy: -128.587 Base-Backbone interact. energy: -0.118 local terms energy: -137.193211 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -358.856591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.856591 (E_RNA) where: Base-Base interactions energy: -233.884 where: short stacking energy: -125.870 Base-Backbone interact. energy: -0.116 local terms energy: -124.857243 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -366.710778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.710778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.710778 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -130.223 Base-Backbone interact. energy: 0.821 local terms energy: -123.629460 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -318.852001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.852001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.852001 (E_RNA) where: Base-Base interactions energy: -204.590 where: short stacking energy: -98.712 Base-Backbone interact. energy: -0.208 local terms energy: -114.053926 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -304.430867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.430867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.430867 (E_RNA) where: Base-Base interactions energy: -181.557 where: short stacking energy: -87.321 Base-Backbone interact. energy: 1.412 local terms energy: -124.285505 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -253.738335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.738335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738335 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -80.362 Base-Backbone interact. energy: -1.691 local terms energy: -107.223675 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -16.647 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -231.474185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.474185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.474185 (E_RNA) where: Base-Base interactions energy: -129.850 where: short stacking energy: -83.757 Base-Backbone interact. energy: 1.408 local terms energy: -103.031869 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -139.575295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.575295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.575295 (E_RNA) where: Base-Base interactions energy: -54.757 where: short stacking energy: -54.156 Base-Backbone interact. energy: 1.476 local terms energy: -86.294383 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -145.008000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.008000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.008000 (E_RNA) where: Base-Base interactions energy: -55.912 where: short stacking energy: -45.190 Base-Backbone interact. energy: -0.309 local terms energy: -88.786241 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -143.103268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.103268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.103268 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -46.143 Base-Backbone interact. energy: -0.341 local terms energy: -85.761673 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -383.048427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.048427 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -132.993 Base-Backbone interact. energy: -0.046 local terms energy: -133.765568 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -361.958796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958796 (E_RNA) where: Base-Base interactions energy: -227.403 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.200 local terms energy: -134.355802 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -34.729 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: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -360.174364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.174364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.174364 (E_RNA) where: Base-Base interactions energy: -226.896 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.285 local terms energy: -132.993767 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -330.945007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.945007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.945007 (E_RNA) where: Base-Base interactions energy: -208.479 where: short stacking energy: -102.076 Base-Backbone interact. energy: -1.085 local terms energy: -121.380694 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -277.623204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.623204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.623204 (E_RNA) where: Base-Base interactions energy: -178.533 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.311 local terms energy: -98.778902 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -274.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.377595 (E_RNA) where: Base-Base interactions energy: -166.429 where: short stacking energy: -88.520 Base-Backbone interact. energy: 0.241 local terms energy: -108.190298 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -219.400446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.400446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.400446 (E_RNA) where: Base-Base interactions energy: -118.238 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.683 local terms energy: -100.479869 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -13.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -139.171473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.171473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.171473 (E_RNA) where: Base-Base interactions energy: -48.622 where: short stacking energy: -44.911 Base-Backbone interact. energy: -0.411 local terms energy: -90.138981 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -153.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.957402 (E_RNA) where: Base-Base interactions energy: -61.317 where: short stacking energy: -60.457 Base-Backbone interact. energy: -0.240 local terms energy: -92.399998 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -119.094571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.094571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.094571 (E_RNA) where: Base-Base interactions energy: -46.903 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.520 local terms energy: -71.671076 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: 5.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -372.033629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.033629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.033629 (E_RNA) where: Base-Base interactions energy: -238.073 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.007 local terms energy: -133.953893 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -354.083079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.083079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.083079 (E_RNA) where: Base-Base interactions energy: -222.533 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.375 local terms energy: -131.174466 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -363.021822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.021822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021822 (E_RNA) where: Base-Base interactions energy: -234.851 where: short stacking energy: -126.042 Base-Backbone interact. energy: -0.541 local terms energy: -127.629443 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.120 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: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -347.301408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.301408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.301408 (E_RNA) where: Base-Base interactions energy: -222.934 where: short stacking energy: -112.168 Base-Backbone interact. energy: -1.108 local terms energy: -123.259117 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -285.209616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.209616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.209616 (E_RNA) where: Base-Base interactions energy: -173.085 where: short stacking energy: -108.329 Base-Backbone interact. energy: -0.006 local terms energy: -112.119192 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -285.063195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.063195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.063195 (E_RNA) where: Base-Base interactions energy: -180.180 where: short stacking energy: -93.729 Base-Backbone interact. energy: -0.182 local terms energy: -104.701883 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -228.347246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.347246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347246 (E_RNA) where: Base-Base interactions energy: -136.051 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.328 local terms energy: -91.968224 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -147.383678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.383678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.383678 (E_RNA) where: Base-Base interactions energy: -58.632 where: short stacking energy: -41.438 Base-Backbone interact. energy: -0.016 local terms energy: -88.735967 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -131.741623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.741623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.741623 (E_RNA) where: Base-Base interactions energy: -62.536 where: short stacking energy: -48.135 Base-Backbone interact. energy: 0.862 local terms energy: -70.067502 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -2.035 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -126.647211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.647211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.647211 (E_RNA) where: Base-Base interactions energy: -37.974 where: short stacking energy: -35.114 Base-Backbone interact. energy: -0.135 local terms energy: -88.538131 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -381.716918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716918 (E_RNA) where: Base-Base interactions energy: -244.076 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.160 local terms energy: -137.480705 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -389.292474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292474 (E_RNA) where: Base-Base interactions energy: -255.446 where: short stacking energy: -133.088 Base-Backbone interact. energy: -0.947 local terms energy: -132.899304 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -349.446307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.446307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.446307 (E_RNA) where: Base-Base interactions energy: -213.507 where: short stacking energy: -120.352 Base-Backbone interact. energy: 0.948 local terms energy: -136.886490 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -299.343262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.343262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.343262 (E_RNA) where: Base-Base interactions energy: -179.785 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.193 local terms energy: -119.365327 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -327.591156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.591156 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -94.064 Base-Backbone interact. energy: -1.135 local terms energy: -113.696031 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -279.438905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.438905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.438905 (E_RNA) where: Base-Base interactions energy: -174.956 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.912 local terms energy: -103.571108 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -199.609145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609145 (E_RNA) where: Base-Base interactions energy: -118.886 where: short stacking energy: -59.345 Base-Backbone interact. energy: 0.002 local terms energy: -80.725516 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -142.435617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.435617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.435617 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.964 local terms energy: -88.323760 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -148.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.551747 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.108 local terms energy: -86.119334 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -127.088578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.088578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.088578 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -44.854 Base-Backbone interact. energy: 1.131 local terms energy: -78.515740 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -380.258885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.258885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.258885 (E_RNA) where: Base-Base interactions energy: -252.485 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.166 local terms energy: -127.607188 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -375.950040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.950040 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.438 local terms energy: -135.436424 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -322.471296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.471296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.471296 (E_RNA) where: Base-Base interactions energy: -187.769 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.231 local terms energy: -134.471819 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -268.724648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.724648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.724648 (E_RNA) where: Base-Base interactions energy: -155.295 where: short stacking energy: -93.866 Base-Backbone interact. energy: -0.141 local terms energy: -113.288729 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -327.994043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.994043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.994043 (E_RNA) where: Base-Base interactions energy: -212.179 where: short stacking energy: -100.359 Base-Backbone interact. energy: -1.122 local terms energy: -114.692578 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -279.541379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.541379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.541379 (E_RNA) where: Base-Base interactions energy: -169.922 where: short stacking energy: -79.774 Base-Backbone interact. energy: -0.349 local terms energy: -109.270263 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -225.362610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.362610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.362610 (E_RNA) where: Base-Base interactions energy: -129.363 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.690 local terms energy: -95.309618 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -151.055487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.055487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.055487 (E_RNA) where: Base-Base interactions energy: -67.950 where: short stacking energy: -53.810 Base-Backbone interact. energy: 0.835 local terms energy: -83.940262 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -149.994563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.994563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.994563 (E_RNA) where: Base-Base interactions energy: -64.045 where: short stacking energy: -47.588 Base-Backbone interact. energy: 0.311 local terms energy: -86.260297 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -136.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.921121 (E_RNA) where: Base-Base interactions energy: -61.647 where: short stacking energy: -39.065 Base-Backbone interact. energy: -0.595 local terms energy: -74.679938 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -384.258663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.258663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.258663 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -130.453 Base-Backbone interact. energy: -0.686 local terms energy: -137.273003 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -384.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.422810 (E_RNA) where: Base-Base interactions energy: -242.472 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.158 local terms energy: -141.792354 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -332.408143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.408143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.408143 (E_RNA) where: Base-Base interactions energy: -209.090 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.111 local terms energy: -123.206941 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -329.679930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.679930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.679930 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -104.680 Base-Backbone interact. energy: 0.501 local terms energy: -111.091560 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -253.617037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.617037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.617037 (E_RNA) where: Base-Base interactions energy: -129.680 where: short stacking energy: -86.712 Base-Backbone interact. energy: -0.039 local terms energy: -123.897822 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -255.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.253800 (E_RNA) where: Base-Base interactions energy: -151.631 where: short stacking energy: -80.963 Base-Backbone interact. energy: 2.008 local terms energy: -105.630420 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -269.291897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.291897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.291897 (E_RNA) where: Base-Base interactions energy: -159.976 where: short stacking energy: -88.337 Base-Backbone interact. energy: -0.324 local terms energy: -108.992232 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -148.931145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.931145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.931145 (E_RNA) where: Base-Base interactions energy: -57.823 where: short stacking energy: -57.553 Base-Backbone interact. energy: -0.009 local terms energy: -91.099226 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -137.179219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.179219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.179219 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -43.205 Base-Backbone interact. energy: 0.325 local terms energy: -82.868562 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: 1.651 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -136.216496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.216496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.216496 (E_RNA) where: Base-Base interactions energy: -58.065 where: short stacking energy: -40.546 Base-Backbone interact. energy: -0.361 local terms energy: -77.790793 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -376.926513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.926513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.926513 (E_RNA) where: Base-Base interactions energy: -246.682 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.006 local terms energy: -130.238444 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -391.298961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.298961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298961 (E_RNA) where: Base-Base interactions energy: -255.557 where: short stacking energy: -135.147 Base-Backbone interact. energy: 1.079 local terms energy: -136.821276 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -347.898642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.898642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.898642 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -112.674 Base-Backbone interact. energy: -0.592 local terms energy: -126.519416 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -320.957533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.957533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.957533 (E_RNA) where: Base-Base interactions energy: -196.647 where: short stacking energy: -110.427 Base-Backbone interact. energy: -0.154 local terms energy: -124.156945 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -29.347 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -242.155686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.155686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.155686 (E_RNA) where: Base-Base interactions energy: -143.549 where: short stacking energy: -91.091 Base-Backbone interact. energy: -0.518 local terms energy: -98.088546 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -238.394665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.394665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.394665 (E_RNA) where: Base-Base interactions energy: -130.267 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.990 local terms energy: -107.137645 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -276.464348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464348 (E_RNA) where: Base-Base interactions energy: -168.315 where: short stacking energy: -84.396 Base-Backbone interact. energy: 0.293 local terms energy: -108.442176 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -147.059249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.059249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.059249 (E_RNA) where: Base-Base interactions energy: -62.377 where: short stacking energy: -46.782 Base-Backbone interact. energy: 0.125 local terms energy: -84.806517 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -142.139693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.139693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.139693 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -45.081 Base-Backbone interact. energy: -0.273 local terms energy: -78.461949 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -123.767887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.767887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.767887 (E_RNA) where: Base-Base interactions energy: -39.286 where: short stacking energy: -36.764 Base-Backbone interact. energy: 1.164 local terms energy: -85.645435 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -392.272113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.272113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.272113 (E_RNA) where: Base-Base interactions energy: -252.274 where: short stacking energy: -132.308 Base-Backbone interact. energy: 1.299 local terms energy: -141.297147 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -383.231787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.231787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.231787 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -129.721 Base-Backbone interact. energy: -0.290 local terms energy: -134.781614 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -35.819 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -354.104355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.104355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.104355 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.128 local terms energy: -122.398855 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -329.219070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.219070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.219070 (E_RNA) where: Base-Base interactions energy: -205.035 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.041 local terms energy: -124.142589 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -246.497810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.497810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.497810 (E_RNA) where: Base-Base interactions energy: -137.083 where: short stacking energy: -85.942 Base-Backbone interact. energy: 0.574 local terms energy: -109.988885 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -242.470823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.470823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.470823 (E_RNA) where: Base-Base interactions energy: -133.185 where: short stacking energy: -92.650 Base-Backbone interact. energy: -0.090 local terms energy: -109.196598 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -228.661983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661983 (E_RNA) where: Base-Base interactions energy: -132.683 where: short stacking energy: -81.640 Base-Backbone interact. energy: 0.207 local terms energy: -96.185941 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -157.741679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.741679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.741679 (E_RNA) where: Base-Base interactions energy: -76.521 where: short stacking energy: -60.159 Base-Backbone interact. energy: 0.236 local terms energy: -81.457003 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -142.669326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.669326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.669326 (E_RNA) where: Base-Base interactions energy: -53.693 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.338 local terms energy: -88.638432 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -137.321275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.321275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.321275 (E_RNA) where: Base-Base interactions energy: -51.869 where: short stacking energy: -43.036 Base-Backbone interact. energy: -0.421 local terms energy: -85.031159 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -394.927233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.927233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.927233 (E_RNA) where: Base-Base interactions energy: -254.038 where: short stacking energy: -134.062 Base-Backbone interact. energy: -0.257 local terms energy: -140.632425 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -379.115762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.115762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.115762 (E_RNA) where: Base-Base interactions energy: -251.193 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.110 local terms energy: -127.812496 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -341.851831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.851831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.851831 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.120 local terms energy: -121.439999 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -349.536800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.536800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.536800 (E_RNA) where: Base-Base interactions energy: -224.198 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.079 local terms energy: -125.259528 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -264.430544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.430544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.430544 (E_RNA) where: Base-Base interactions energy: -154.424 where: short stacking energy: -77.778 Base-Backbone interact. energy: 0.367 local terms energy: -110.373296 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -238.209706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.209706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.209706 (E_RNA) where: Base-Base interactions energy: -132.950 where: short stacking energy: -83.625 Base-Backbone interact. energy: 1.884 local terms energy: -107.142824 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -15.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -239.161827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.161827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.161827 (E_RNA) where: Base-Base interactions energy: -135.178 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.159 local terms energy: -103.824927 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -151.520570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.520570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.520570 (E_RNA) where: Base-Base interactions energy: -65.757 where: short stacking energy: -53.509 Base-Backbone interact. energy: 0.376 local terms energy: -86.139377 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -133.379095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.379095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.379095 (E_RNA) where: Base-Base interactions energy: -53.798 where: short stacking energy: -52.964 Base-Backbone interact. energy: -0.749 local terms energy: -78.832467 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -7.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -127.703408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.703408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.703408 (E_RNA) where: Base-Base interactions energy: -52.246 where: short stacking energy: -43.514 Base-Backbone interact. energy: -0.333 local terms energy: -75.124665 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -392.548337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.548337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.548337 (E_RNA) where: Base-Base interactions energy: -252.285 where: short stacking energy: -137.118 Base-Backbone interact. energy: -1.212 local terms energy: -139.050700 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -382.543152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543152 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.277 local terms energy: -132.869699 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -350.838235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.838235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.838235 (E_RNA) where: Base-Base interactions energy: -233.569 where: short stacking energy: -109.104 Base-Backbone interact. energy: -0.169 local terms energy: -117.100335 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -318.956410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.956410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.956410 (E_RNA) where: Base-Base interactions energy: -210.976 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.328 local terms energy: -107.652712 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -261.648355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.648355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.648355 (E_RNA) where: Base-Base interactions energy: -161.529 where: short stacking energy: -74.133 Base-Backbone interact. energy: 2.517 local terms energy: -102.636758 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -269.603182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.603182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603182 (E_RNA) where: Base-Base interactions energy: -165.951 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.552 local terms energy: -103.100135 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -235.550748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.550748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.550748 (E_RNA) where: Base-Base interactions energy: -129.392 where: short stacking energy: -88.384 Base-Backbone interact. energy: -0.261 local terms energy: -105.897456 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -24.851 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: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -143.665204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.665204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.665204 (E_RNA) where: Base-Base interactions energy: -58.415 where: short stacking energy: -53.641 Base-Backbone interact. energy: -0.985 local terms energy: -84.265054 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -151.976380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.976380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.976380 (E_RNA) where: Base-Base interactions energy: -59.707 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.256 local terms energy: -92.012942 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -126.428355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.428355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.428355 (E_RNA) where: Base-Base interactions energy: -56.450 where: short stacking energy: -52.016 Base-Backbone interact. energy: -0.356 local terms energy: -69.621894 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -384.278534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.278534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.278534 (E_RNA) where: Base-Base interactions energy: -252.177 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.250 local terms energy: -131.851918 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -387.333194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.333194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.333194 (E_RNA) where: Base-Base interactions energy: -248.863 where: short stacking energy: -133.234 Base-Backbone interact. energy: -0.211 local terms energy: -138.259612 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -332.510958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510958 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.210 local terms energy: -125.152518 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -340.181421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.181421 (E_RNA) where: Base-Base interactions energy: -217.715 where: short stacking energy: -103.590 Base-Backbone interact. energy: 0.243 local terms energy: -122.709272 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -288.842285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.842285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.842285 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -85.190 Base-Backbone interact. energy: -0.567 local terms energy: -117.448638 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -245.170731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.170731 (E_RNA) where: Base-Base interactions energy: -153.085 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.492 local terms energy: -91.593616 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -222.394129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.394129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.394129 (E_RNA) where: Base-Base interactions energy: -127.166 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.011 local terms energy: -95.216572 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -165.743947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.743947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.743947 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -51.191 Base-Backbone interact. energy: -0.024 local terms energy: -98.329942 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -15.151 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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -141.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.266327 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.637 local terms energy: -83.416773 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -115.684904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.684904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.684904 (E_RNA) where: Base-Base interactions energy: -32.651 where: short stacking energy: -32.096 Base-Backbone interact. energy: 0.281 local terms energy: -83.315234 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -394.058899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.058899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.058899 (E_RNA) where: Base-Base interactions energy: -266.236 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.450 local terms energy: -127.373023 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -372.087646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.087646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087646 (E_RNA) where: Base-Base interactions energy: -240.277 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.396 local terms energy: -131.414433 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -386.251352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.251352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.251352 (E_RNA) where: Base-Base interactions energy: -247.704 where: short stacking energy: -128.136 Base-Backbone interact. energy: 0.242 local terms energy: -138.789310 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -343.149819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.149819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.149819 (E_RNA) where: Base-Base interactions energy: -223.051 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.322 local terms energy: -119.777334 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -300.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.455739 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -96.996 Base-Backbone interact. energy: 1.234 local terms energy: -122.466043 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -232.424533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424533 (E_RNA) where: Base-Base interactions energy: -128.565 where: short stacking energy: -72.325 Base-Backbone interact. energy: -0.587 local terms energy: -103.272519 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -242.897558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.897558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.897558 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -79.146 Base-Backbone interact. energy: 1.678 local terms energy: -97.652725 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -187.456705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.456705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.456705 (E_RNA) where: Base-Base interactions energy: -108.321 where: short stacking energy: -66.479 Base-Backbone interact. energy: -0.654 local terms energy: -78.482208 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -136.006022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.006022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.006022 (E_RNA) where: Base-Base interactions energy: -54.818 where: short stacking energy: -41.969 Base-Backbone interact. energy: 1.605 local terms energy: -82.793065 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -5.115 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -126.400265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.400265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.400265 (E_RNA) where: Base-Base interactions energy: -56.713 where: short stacking energy: -44.471 Base-Backbone interact. energy: 2.084 local terms energy: -71.771539 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -384.572241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.572241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.572241 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.051 local terms energy: -132.652313 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -353.612996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.612996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.612996 (E_RNA) where: Base-Base interactions energy: -222.100 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.022 local terms energy: -131.491331 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -350.403119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.403119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.403119 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.473 local terms energy: -121.406606 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -353.106611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.106611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.106611 (E_RNA) where: Base-Base interactions energy: -225.597 where: short stacking energy: -117.604 Base-Backbone interact. energy: -0.619 local terms energy: -126.890612 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -276.778515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.778515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.778515 (E_RNA) where: Base-Base interactions energy: -185.464 where: short stacking energy: -75.631 Base-Backbone interact. energy: -0.135 local terms energy: -91.179087 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -241.126539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.126539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.126539 (E_RNA) where: Base-Base interactions energy: -129.901 where: short stacking energy: -84.775 Base-Backbone interact. energy: -0.147 local terms energy: -111.078705 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -217.542094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.542094 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -68.396 Base-Backbone interact. energy: 0.689 local terms energy: -85.070416 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -131.809457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.809457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.809457 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -32.886 Base-Backbone interact. energy: 1.100 local terms energy: -91.770386 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -139.978773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.978773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.978773 (E_RNA) where: Base-Base interactions energy: -55.418 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.579 local terms energy: -83.981023 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -130.822415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.822415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.822415 (E_RNA) where: Base-Base interactions energy: -62.505 where: short stacking energy: -48.878 Base-Backbone interact. energy: 1.069 local terms energy: -69.385814 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.447 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: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -378.065694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.065694 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -129.964 Base-Backbone interact. energy: -0.015 local terms energy: -119.917120 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -356.894470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.894470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.894470 (E_RNA) where: Base-Base interactions energy: -228.990 where: short stacking energy: -111.121 Base-Backbone interact. energy: -1.068 local terms energy: -126.836780 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -366.819940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.819940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.819940 (E_RNA) where: Base-Base interactions energy: -232.059 where: short stacking energy: -135.518 Base-Backbone interact. energy: -0.062 local terms energy: -134.698046 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -364.174929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.174929 (E_RNA) where: Base-Base interactions energy: -231.825 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.498 local terms energy: -131.852194 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -278.897389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.897389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.897389 (E_RNA) where: Base-Base interactions energy: -172.794 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.767 local terms energy: -105.336249 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -245.170519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.170519 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.130 local terms energy: -104.601619 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -221.476971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.476971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.476971 (E_RNA) where: Base-Base interactions energy: -131.422 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.107 local terms energy: -89.947765 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -150.005771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.005771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.005771 (E_RNA) where: Base-Base interactions energy: -83.177 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.363 local terms energy: -66.466099 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -119.390982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.390982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.390982 (E_RNA) where: Base-Base interactions energy: -46.905 where: short stacking energy: -33.971 Base-Backbone interact. energy: -0.390 local terms energy: -72.095722 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -2.197 tors. eta vs tors. theta energy: 1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -134.383377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.383377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.383377 (E_RNA) where: Base-Base interactions energy: -54.490 where: short stacking energy: -49.881 Base-Backbone interact. energy: -1.012 local terms energy: -78.882117 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -7.371 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -376.928940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.928940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.928940 (E_RNA) where: Base-Base interactions energy: -241.450 where: short stacking energy: -126.206 Base-Backbone interact. energy: -0.034 local terms energy: -135.445100 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -360.886000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.886000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.886000 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -114.842 Base-Backbone interact. energy: -1.169 local terms energy: -125.667828 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -358.905631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.905631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.905631 (E_RNA) where: Base-Base interactions energy: -241.311 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.331 local terms energy: -117.264011 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -332.998782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.998782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.998782 (E_RNA) where: Base-Base interactions energy: -213.223 where: short stacking energy: -105.183 Base-Backbone interact. energy: 0.596 local terms energy: -120.371597 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -276.898950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.898950 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -94.971 Base-Backbone interact. energy: 0.294 local terms energy: -117.782652 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -267.659173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.659173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.659173 (E_RNA) where: Base-Base interactions energy: -165.830 where: short stacking energy: -78.981 Base-Backbone interact. energy: 0.345 local terms energy: -102.174667 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -222.059658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.059658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.059658 (E_RNA) where: Base-Base interactions energy: -133.832 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.352 local terms energy: -87.875672 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -18.006 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: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -161.460728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.460728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.460728 (E_RNA) where: Base-Base interactions energy: -70.514 where: short stacking energy: -66.598 Base-Backbone interact. energy: -0.198 local terms energy: -90.749430 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -143.566177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.566177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.566177 (E_RNA) where: Base-Base interactions energy: -56.581 where: short stacking energy: -47.118 Base-Backbone interact. energy: -0.269 local terms energy: -86.716179 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -6.278 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -121.299433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.299433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.299433 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.358 local terms energy: -79.572476 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -375.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.911918 (E_RNA) where: Base-Base interactions energy: -250.803 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.040 local terms energy: -125.068993 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -371.113026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.113026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113026 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.969 local terms energy: -128.772607 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -328.194341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.194341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.194341 (E_RNA) where: Base-Base interactions energy: -203.693 where: short stacking energy: -101.101 Base-Backbone interact. energy: -0.213 local terms energy: -124.288074 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -347.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.409182 (E_RNA) where: Base-Base interactions energy: -222.363 where: short stacking energy: -104.743 Base-Backbone interact. energy: -0.700 local terms energy: -124.346632 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -260.894013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.894013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.894013 (E_RNA) where: Base-Base interactions energy: -166.048 where: short stacking energy: -86.257 Base-Backbone interact. energy: -1.384 local terms energy: -93.461686 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -236.822621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.822621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.822621 (E_RNA) where: Base-Base interactions energy: -149.312 where: short stacking energy: -63.609 Base-Backbone interact. energy: -0.722 local terms energy: -86.789040 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -230.936150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.936150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.936150 (E_RNA) where: Base-Base interactions energy: -122.329 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.210 local terms energy: -108.396822 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -136.550142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.550142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.550142 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -49.014 Base-Backbone interact. energy: 0.233 local terms energy: -86.339544 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -129.226764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.226764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.226764 (E_RNA) where: Base-Base interactions energy: -43.667 where: short stacking energy: -44.667 Base-Backbone interact. energy: 1.045 local terms energy: -86.604199 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -115.313203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.313203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.313203 (E_RNA) where: Base-Base interactions energy: -36.529 where: short stacking energy: -35.981 Base-Backbone interact. energy: 0.591 local terms energy: -79.375020 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -14.180 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -400.162622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.162622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.162622 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.390 local terms energy: -139.228711 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -378.989837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.989837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.989837 (E_RNA) where: Base-Base interactions energy: -245.216 where: short stacking energy: -125.622 Base-Backbone interact. energy: 0.607 local terms energy: -134.380908 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -354.185720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.185720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.185720 (E_RNA) where: Base-Base interactions energy: -232.476 where: short stacking energy: -107.498 Base-Backbone interact. energy: -0.538 local terms energy: -121.171753 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -341.044750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.044750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.044750 (E_RNA) where: Base-Base interactions energy: -214.308 where: short stacking energy: -115.287 Base-Backbone interact. energy: -0.238 local terms energy: -126.499438 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -222.269660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.269660 (E_RNA) where: Base-Base interactions energy: -120.510 where: short stacking energy: -76.929 Base-Backbone interact. energy: -0.309 local terms energy: -101.450621 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -258.289155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.289155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.289155 (E_RNA) where: Base-Base interactions energy: -153.964 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.577 local terms energy: -103.747728 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -227.317695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.317695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.317695 (E_RNA) where: Base-Base interactions energy: -118.847 where: short stacking energy: -69.949 Base-Backbone interact. energy: 0.422 local terms energy: -108.892727 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -154.825626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.825626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.825626 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.301 local terms energy: -88.081303 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -144.949420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.949420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.949420 (E_RNA) where: Base-Base interactions energy: -57.467 where: short stacking energy: -49.246 Base-Backbone interact. energy: -0.989 local terms energy: -86.494174 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -136.727233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.727233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.727233 (E_RNA) where: Base-Base interactions energy: -55.390 where: short stacking energy: -50.966 Base-Backbone interact. energy: -0.457 local terms energy: -80.880863 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -390.402813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.402813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.402813 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -125.655 Base-Backbone interact. energy: -0.330 local terms energy: -143.008446 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -358.579608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.579608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.579608 (E_RNA) where: Base-Base interactions energy: -238.434 where: short stacking energy: -115.996 Base-Backbone interact. energy: 0.137 local terms energy: -120.283017 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -29.465 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -364.618122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.618122 (E_RNA) where: Base-Base interactions energy: -239.092 where: short stacking energy: -131.774 Base-Backbone interact. energy: -0.284 local terms energy: -125.242732 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -335.874795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.874795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.874795 (E_RNA) where: Base-Base interactions energy: -207.041 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.344 local terms energy: -128.490044 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -29.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -225.135446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.135446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135446 (E_RNA) where: Base-Base interactions energy: -115.733 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.277 local terms energy: -109.125860 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -234.826906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.826906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.826906 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -82.224 Base-Backbone interact. energy: -0.107 local terms energy: -103.515497 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -262.144137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.144137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.144137 (E_RNA) where: Base-Base interactions energy: -158.377 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.313 local terms energy: -103.454905 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -134.258098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.258098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.258098 (E_RNA) where: Base-Base interactions energy: -62.800 where: short stacking energy: -42.234 Base-Backbone interact. energy: 0.358 local terms energy: -71.816244 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: 0.353 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -136.599045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.599045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.599045 (E_RNA) where: Base-Base interactions energy: -52.154 where: short stacking energy: -49.764 Base-Backbone interact. energy: 0.473 local terms energy: -84.917430 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -138.993229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.993229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.993229 (E_RNA) where: Base-Base interactions energy: -60.870 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.311 local terms energy: -77.812586 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: 1.630 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -384.890901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.890901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890901 (E_RNA) where: Base-Base interactions energy: -248.462 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.189 local terms energy: -136.240579 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -395.239032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.239032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239032 (E_RNA) where: Base-Base interactions energy: -257.439 where: short stacking energy: -136.023 Base-Backbone interact. energy: 0.680 local terms energy: -138.479763 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -333.792635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.792635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.792635 (E_RNA) where: Base-Base interactions energy: -214.964 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.064 local terms energy: -118.764658 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -360.865456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.865456 (E_RNA) where: Base-Base interactions energy: -229.717 where: short stacking energy: -116.447 Base-Backbone interact. energy: 0.589 local terms energy: -131.737329 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -250.407843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.407843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.407843 (E_RNA) where: Base-Base interactions energy: -128.603 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.185 local terms energy: -121.620423 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -23.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -232.022161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.022161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.022161 (E_RNA) where: Base-Base interactions energy: -148.387 where: short stacking energy: -74.905 Base-Backbone interact. energy: 2.093 local terms energy: -85.727681 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -244.560640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.560640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560640 (E_RNA) where: Base-Base interactions energy: -151.313 where: short stacking energy: -71.453 Base-Backbone interact. energy: -0.199 local terms energy: -93.048771 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -136.114203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.114203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.114203 (E_RNA) where: Base-Base interactions energy: -56.036 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.463 local terms energy: -79.615403 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -161.200810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.200810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.200810 (E_RNA) where: Base-Base interactions energy: -69.710 where: short stacking energy: -46.039 Base-Backbone interact. energy: -0.416 local terms energy: -91.074422 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -125.435446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.435446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.435446 (E_RNA) where: Base-Base interactions energy: -49.454 where: short stacking energy: -49.454 Base-Backbone interact. energy: 0.175 local terms energy: -76.156451 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -5.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -379.150332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150332 (E_RNA) where: Base-Base interactions energy: -241.495 where: short stacking energy: -124.079 Base-Backbone interact. energy: 0.317 local terms energy: -137.972968 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -380.253146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.253146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.253146 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.503 local terms energy: -118.099654 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -345.817218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.817218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.817218 (E_RNA) where: Base-Base interactions energy: -218.138 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.019 local terms energy: -127.660017 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -344.846717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.846717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.846717 (E_RNA) where: Base-Base interactions energy: -216.767 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.244 local terms energy: -127.835629 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -249.141209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.141209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.141209 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -91.306 Base-Backbone interact. energy: 0.310 local terms energy: -100.643893 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -268.481841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.481841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.481841 (E_RNA) where: Base-Base interactions energy: -165.044 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.392 local terms energy: -103.045771 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -238.479424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.479424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.479424 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -95.454 Base-Backbone interact. energy: -0.188 local terms energy: -84.353409 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -153.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.628168 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -63.102 Base-Backbone interact. energy: -0.111 local terms energy: -90.415426 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -13.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -126.637401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.637401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.637401 (E_RNA) where: Base-Base interactions energy: -41.130 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.251 local terms energy: -85.256749 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -137.088100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.088100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.088100 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -49.812 Base-Backbone interact. energy: -0.382 local terms energy: -86.893858 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -379.728284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.728284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.728284 (E_RNA) where: Base-Base interactions energy: -252.665 where: short stacking energy: -129.153 Base-Backbone interact. energy: -0.567 local terms energy: -126.496621 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -387.373595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.373595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.373595 (E_RNA) where: Base-Base interactions energy: -247.907 where: short stacking energy: -135.187 Base-Backbone interact. energy: -0.931 local terms energy: -138.535291 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -355.447728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.447728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.447728 (E_RNA) where: Base-Base interactions energy: -234.746 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.603 local terms energy: -120.097992 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -334.822801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.822801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.822801 (E_RNA) where: Base-Base interactions energy: -211.277 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.080 local terms energy: -123.465675 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -292.725536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.725536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.725536 (E_RNA) where: Base-Base interactions energy: -184.637 where: short stacking energy: -92.312 Base-Backbone interact. energy: 3.011 local terms energy: -111.099525 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -278.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.996962 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -87.794 Base-Backbone interact. energy: -0.251 local terms energy: -106.854433 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -20.621 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: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -244.577482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.577482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.577482 (E_RNA) where: Base-Base interactions energy: -138.308 where: short stacking energy: -71.437 Base-Backbone interact. energy: -0.057 local terms energy: -106.213237 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -12.797 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: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -153.759640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.759640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.759640 (E_RNA) where: Base-Base interactions energy: -69.163 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.123 local terms energy: -84.474335 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -134.181595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.181595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.181595 (E_RNA) where: Base-Base interactions energy: -49.754 where: short stacking energy: -49.137 Base-Backbone interact. energy: -0.089 local terms energy: -84.338234 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -128.583419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.583419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.583419 (E_RNA) where: Base-Base interactions energy: -54.937 where: short stacking energy: -38.080 Base-Backbone interact. energy: -0.803 local terms energy: -72.842860 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -380.324093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.324093 (E_RNA) where: Base-Base interactions energy: -253.217 where: short stacking energy: -126.642 Base-Backbone interact. energy: -1.025 local terms energy: -126.082507 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -355.707382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.707382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.707382 (E_RNA) where: Base-Base interactions energy: -234.911 where: short stacking energy: -119.824 Base-Backbone interact. energy: 2.623 local terms energy: -123.419875 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -370.742652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.742652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.742652 (E_RNA) where: Base-Base interactions energy: -246.567 where: short stacking energy: -126.072 Base-Backbone interact. energy: -0.908 local terms energy: -123.267283 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -336.353442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.353442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.353442 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.030 local terms energy: -124.703009 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -290.388438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.388438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.388438 (E_RNA) where: Base-Base interactions energy: -167.167 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.018 local terms energy: -123.203623 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -268.953343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.953343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.953343 (E_RNA) where: Base-Base interactions energy: -157.004 where: short stacking energy: -88.976 Base-Backbone interact. energy: 0.404 local terms energy: -112.353173 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -251.330942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.330942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.330942 (E_RNA) where: Base-Base interactions energy: -146.146 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.629 local terms energy: -104.555770 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -216.431720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.431720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.431720 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -76.538 Base-Backbone interact. energy: 0.181 local terms energy: -91.711902 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -128.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.800099 (E_RNA) where: Base-Base interactions energy: -57.431 where: short stacking energy: -51.672 Base-Backbone interact. energy: 0.121 local terms energy: -71.490076 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -125.990751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.990751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.990751 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -35.999 Base-Backbone interact. energy: -0.770 local terms energy: -89.099749 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -8.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -393.847848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.847848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.847848 (E_RNA) where: Base-Base interactions energy: -249.054 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.530 local terms energy: -144.263918 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -382.668780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668780 (E_RNA) where: Base-Base interactions energy: -243.171 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.102 local terms energy: -139.395623 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -352.885625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.885625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.885625 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.355 local terms energy: -121.855473 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -28.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -318.675610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.675610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.675610 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -104.981 Base-Backbone interact. energy: -0.571 local terms energy: -118.597412 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -282.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.904599 (E_RNA) where: Base-Base interactions energy: -173.254 where: short stacking energy: -100.930 Base-Backbone interact. energy: -0.107 local terms energy: -109.542982 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -275.374899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.374899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.374899 (E_RNA) where: Base-Base interactions energy: -168.264 where: short stacking energy: -92.415 Base-Backbone interact. energy: -0.177 local terms energy: -106.934292 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -221.156912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.156912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.156912 (E_RNA) where: Base-Base interactions energy: -114.516 where: short stacking energy: -71.340 Base-Backbone interact. energy: 0.300 local terms energy: -106.940615 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -11.497 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -207.134401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.134401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.134401 (E_RNA) where: Base-Base interactions energy: -123.077 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.677 local terms energy: -83.379777 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -130.517193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.517193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.517193 (E_RNA) where: Base-Base interactions energy: -52.868 where: short stacking energy: -42.619 Base-Backbone interact. energy: -0.221 local terms energy: -77.427972 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -138.869645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.869645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.869645 (E_RNA) where: Base-Base interactions energy: -60.246 where: short stacking energy: -43.035 Base-Backbone interact. energy: -0.900 local terms energy: -77.723040 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -2.618 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -390.040087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.040087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.040087 (E_RNA) where: Base-Base interactions energy: -249.846 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.644 local terms energy: -139.549389 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -374.672792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.672792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.672792 (E_RNA) where: Base-Base interactions energy: -246.480 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.024 local terms energy: -128.168711 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -361.499500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.499500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.499500 (E_RNA) where: Base-Base interactions energy: -234.393 where: short stacking energy: -122.386 Base-Backbone interact. energy: -0.046 local terms energy: -127.060637 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -33.156 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -340.671119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.671119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.671119 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.147 local terms energy: -119.146186 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -33.170 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -264.804724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.804724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.804724 (E_RNA) where: Base-Base interactions energy: -166.255 where: short stacking energy: -83.905 Base-Backbone interact. energy: 0.189 local terms energy: -98.738757 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -282.551950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.551950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.551950 (E_RNA) where: Base-Base interactions energy: -181.662 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.050 local terms energy: -100.839942 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -206.573612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.573612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.573612 (E_RNA) where: Base-Base interactions energy: -117.069 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.382 local terms energy: -89.122898 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -221.457426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.457426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.457426 (E_RNA) where: Base-Base interactions energy: -126.139 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.259 local terms energy: -95.058633 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -161.481204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.481204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.481204 (E_RNA) where: Base-Base interactions energy: -78.502 where: short stacking energy: -55.580 Base-Backbone interact. energy: 1.665 local terms energy: -84.643722 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -129.842632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.842632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.842632 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.196 local terms energy: -77.630573 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -15.397 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -391.114660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.114660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.114660 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.387 local terms energy: -135.389935 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -384.872306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872306 (E_RNA) where: Base-Base interactions energy: -250.252 where: short stacking energy: -126.312 Base-Backbone interact. energy: -0.052 local terms energy: -134.568256 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -29.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -344.815927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.815927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.815927 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.180 local terms energy: -118.458734 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -367.328278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.328278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.328278 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.646 local terms energy: -123.132703 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -33.762 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: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -305.461257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.461257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.461257 (E_RNA) where: Base-Base interactions energy: -196.753 where: short stacking energy: -96.626 Base-Backbone interact. energy: -0.014 local terms energy: -108.693655 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -25.414 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -267.666285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.666285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.666285 (E_RNA) where: Base-Base interactions energy: -161.315 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.210 local terms energy: -106.141866 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -20.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -229.664274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.664274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.664274 (E_RNA) where: Base-Base interactions energy: -132.415 where: short stacking energy: -71.694 Base-Backbone interact. energy: -0.123 local terms energy: -97.126214 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -222.088985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.088985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.088985 (E_RNA) where: Base-Base interactions energy: -120.674 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.039 local terms energy: -101.376133 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -156.897330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.897330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.897330 (E_RNA) where: Base-Base interactions energy: -79.336 where: short stacking energy: -45.562 Base-Backbone interact. energy: 1.027 local terms energy: -78.587986 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -160.320043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.320043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.320043 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.189 local terms energy: -83.031186 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -6.762 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -397.790556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.790556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.790556 (E_RNA) where: Base-Base interactions energy: -258.829 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.006 local terms energy: -138.955249 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -356.274489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.274489 (E_RNA) where: Base-Base interactions energy: -231.278 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.184 local terms energy: -124.813056 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -343.154334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.154334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.154334 (E_RNA) where: Base-Base interactions energy: -208.138 where: short stacking energy: -110.997 Base-Backbone interact. energy: 0.929 local terms energy: -135.945514 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -352.173509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.173509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.173509 (E_RNA) where: Base-Base interactions energy: -223.910 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.351 local terms energy: -127.912130 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -297.204144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.204144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.204144 (E_RNA) where: Base-Base interactions energy: -191.115 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.337 local terms energy: -105.751607 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -20.309 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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -269.192549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.192549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.192549 (E_RNA) where: Base-Base interactions energy: -160.114 where: short stacking energy: -86.678 Base-Backbone interact. energy: -0.188 local terms energy: -108.889854 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -241.532057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.532057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.532057 (E_RNA) where: Base-Base interactions energy: -142.553 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.287 local terms energy: -98.692480 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -202.688905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.688905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.688905 (E_RNA) where: Base-Base interactions energy: -121.611 where: short stacking energy: -72.162 Base-Backbone interact. energy: 0.822 local terms energy: -81.898914 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -11.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -132.749614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.749614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.749614 (E_RNA) where: Base-Base interactions energy: -41.593 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.622 local terms energy: -90.535153 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: 1.173 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: 10, replica: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -124.755451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755451 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.310 local terms energy: -80.971993 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -383.879743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.879743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879743 (E_RNA) where: Base-Base interactions energy: -254.814 where: short stacking energy: -117.899 Base-Backbone interact. energy: 1.112 local terms energy: -130.177908 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -377.651380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651380 (E_RNA) where: Base-Base interactions energy: -250.598 where: short stacking energy: -136.463 Base-Backbone interact. energy: 0.063 local terms energy: -127.115552 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -362.111340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.111340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.111340 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.090 local terms energy: -128.021334 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.705 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: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -325.878742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.878742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.878742 (E_RNA) where: Base-Base interactions energy: -202.259 where: short stacking energy: -107.098 Base-Backbone interact. energy: -1.179 local terms energy: -122.440165 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -292.239062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.239062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.239062 (E_RNA) where: Base-Base interactions energy: -178.007 where: short stacking energy: -83.469 Base-Backbone interact. energy: -0.018 local terms energy: -114.214319 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -276.196351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.196351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.196351 (E_RNA) where: Base-Base interactions energy: -168.585 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.038 local terms energy: -107.573753 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -24.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -216.213986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.213986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.213986 (E_RNA) where: Base-Base interactions energy: -129.003 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.238 local terms energy: -86.972848 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -217.647256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.647256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.647256 (E_RNA) where: Base-Base interactions energy: -121.933 where: short stacking energy: -72.327 Base-Backbone interact. energy: -0.308 local terms energy: -95.406091 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -142.232059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.232059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.232059 (E_RNA) where: Base-Base interactions energy: -63.326 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.216 local terms energy: -78.690361 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -126.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.099575 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.897 local terms energy: -78.619857 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -397.631781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.631781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.631781 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -123.566 Base-Backbone interact. energy: -0.525 local terms energy: -132.302375 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -368.204281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204281 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -136.142 Base-Backbone interact. energy: -0.651 local terms energy: -128.256945 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -35.366 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -379.943552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.943552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.943552 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -135.808 Base-Backbone interact. energy: -0.013 local terms energy: -132.351815 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -335.871714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.871714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.871714 (E_RNA) where: Base-Base interactions energy: -206.648 where: short stacking energy: -114.064 Base-Backbone interact. energy: -0.372 local terms energy: -128.850993 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -30.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -294.658260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.658260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.658260 (E_RNA) where: Base-Base interactions energy: -182.032 where: short stacking energy: -85.216 Base-Backbone interact. energy: -0.427 local terms energy: -112.200070 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -275.361703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.361703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.361703 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -91.413 Base-Backbone interact. energy: 0.223 local terms energy: -106.256214 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -216.178990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.178990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178990 (E_RNA) where: Base-Base interactions energy: -113.822 where: short stacking energy: -63.481 Base-Backbone interact. energy: 0.623 local terms energy: -102.980049 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -167.105476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.105476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.105476 (E_RNA) where: Base-Base interactions energy: -82.598 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.097 local terms energy: -84.410446 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -127.645856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.645856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.645856 (E_RNA) where: Base-Base interactions energy: -49.559 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.421 local terms energy: -77.665951 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -123.850698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.850698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.850698 (E_RNA) where: Base-Base interactions energy: -38.928 where: short stacking energy: -38.198 Base-Backbone interact. energy: -1.768 local terms energy: -83.154791 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -376.981821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.981821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.981821 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -138.584 Base-Backbone interact. energy: -0.068 local terms energy: -129.842853 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -380.373597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.373597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373597 (E_RNA) where: Base-Base interactions energy: -257.439 where: short stacking energy: -127.105 Base-Backbone interact. energy: 0.702 local terms energy: -123.636509 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -385.014780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.014780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014780 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -120.782 Base-Backbone interact. energy: -0.102 local terms energy: -141.558283 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -330.059067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.059067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.059067 (E_RNA) where: Base-Base interactions energy: -207.708 where: short stacking energy: -111.871 Base-Backbone interact. energy: 0.471 local terms energy: -122.822710 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -309.909917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.909917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.909917 (E_RNA) where: Base-Base interactions energy: -188.153 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.112 local terms energy: -121.644951 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -309.555459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.555459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.555459 (E_RNA) where: Base-Base interactions energy: -187.731 where: short stacking energy: -98.804 Base-Backbone interact. energy: -1.004 local terms energy: -120.820508 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -215.456572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.456572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.456572 (E_RNA) where: Base-Base interactions energy: -107.342 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.194 local terms energy: -107.920597 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -159.017080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.017080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.017080 (E_RNA) where: Base-Base interactions energy: -77.733 where: short stacking energy: -48.967 Base-Backbone interact. energy: -1.029 local terms energy: -80.254305 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: 2.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -129.966792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.966792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.966792 (E_RNA) where: Base-Base interactions energy: -43.538 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.391 local terms energy: -86.037465 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -1.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -132.329110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.329110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.329110 (E_RNA) where: Base-Base interactions energy: -46.735 where: short stacking energy: -36.302 Base-Backbone interact. energy: -0.586 local terms energy: -85.008115 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -377.852610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852610 (E_RNA) where: Base-Base interactions energy: -240.718 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.117 local terms energy: -137.017480 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -371.018598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.018598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.018598 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.922 local terms energy: -127.631385 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -369.414665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.414665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.414665 (E_RNA) where: Base-Base interactions energy: -241.878 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.624 local terms energy: -126.912073 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -338.119513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.119513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.119513 (E_RNA) where: Base-Base interactions energy: -205.154 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.715 local terms energy: -132.250433 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -269.528036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.528036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.528036 (E_RNA) where: Base-Base interactions energy: -166.103 where: short stacking energy: -92.636 Base-Backbone interact. energy: 0.478 local terms energy: -103.902878 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -236.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.673570 (E_RNA) where: Base-Base interactions energy: -134.012 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.126 local terms energy: -102.535555 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -265.668682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.668682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.668682 (E_RNA) where: Base-Base interactions energy: -161.605 where: short stacking energy: -78.926 Base-Backbone interact. energy: -0.379 local terms energy: -103.684866 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -133.790067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.790067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.790067 (E_RNA) where: Base-Base interactions energy: -45.345 where: short stacking energy: -42.276 Base-Backbone interact. energy: -0.156 local terms energy: -88.289211 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -139.407870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.407870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.407870 (E_RNA) where: Base-Base interactions energy: -57.630 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.092 local terms energy: -81.685746 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -132.670444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.670444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.670444 (E_RNA) where: Base-Base interactions energy: -55.917 where: short stacking energy: -55.702 Base-Backbone interact. energy: -0.669 local terms energy: -76.084306 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -376.063327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.063327 (E_RNA) where: Base-Base interactions energy: -240.148 where: short stacking energy: -135.125 Base-Backbone interact. energy: -0.088 local terms energy: -135.827069 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -370.317335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.317335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.317335 (E_RNA) where: Base-Base interactions energy: -245.795 where: short stacking energy: -133.309 Base-Backbone interact. energy: -0.128 local terms energy: -124.393859 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -351.098035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.098035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.098035 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -120.045 Base-Backbone interact. energy: -0.106 local terms energy: -134.385371 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -362.780672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780672 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -110.788 Base-Backbone interact. energy: 2.784 local terms energy: -129.046625 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -254.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.891182 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -95.205 Base-Backbone interact. energy: -0.093 local terms energy: -114.635561 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -277.883473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.883473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.883473 (E_RNA) where: Base-Base interactions energy: -177.243 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.446 local terms energy: -100.193823 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -245.085048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.085048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.085048 (E_RNA) where: Base-Base interactions energy: -151.106 where: short stacking energy: -91.228 Base-Backbone interact. energy: 0.718 local terms energy: -94.697631 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -150.667774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.667774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.667774 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.405 local terms energy: -80.129336 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -7.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -146.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.080507 (E_RNA) where: Base-Base interactions energy: -65.384 where: short stacking energy: -61.633 Base-Backbone interact. energy: -0.275 local terms energy: -80.421569 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -149.424093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.424093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.424093 (E_RNA) where: Base-Base interactions energy: -48.138 where: short stacking energy: -48.138 Base-Backbone interact. energy: -0.945 local terms energy: -100.340561 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -18.302 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: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -387.622256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.622256 (E_RNA) where: Base-Base interactions energy: -247.035 where: short stacking energy: -138.240 Base-Backbone interact. energy: -0.132 local terms energy: -140.455604 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -389.344459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.344459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.344459 (E_RNA) where: Base-Base interactions energy: -251.965 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.205 local terms energy: -137.174793 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -324.209434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.209434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.209434 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -113.686 Base-Backbone interact. energy: -0.355 local terms energy: -124.469043 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -338.807267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.807267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.807267 (E_RNA) where: Base-Base interactions energy: -233.518 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.629 local terms energy: -104.660700 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -257.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.518722 (E_RNA) where: Base-Base interactions energy: -153.595 where: short stacking energy: -84.904 Base-Backbone interact. energy: -0.207 local terms energy: -103.716315 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -304.337954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.337954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.337954 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -98.463 Base-Backbone interact. energy: -0.062 local terms energy: -115.054981 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -29.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -262.620858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.620858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.620858 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -84.518 Base-Backbone interact. energy: 0.042 local terms energy: -101.813807 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -137.963310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.963310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.963310 (E_RNA) where: Base-Base interactions energy: -54.088 where: short stacking energy: -54.088 Base-Backbone interact. energy: -0.420 local terms energy: -83.455503 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -9.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -147.371849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.371849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.371849 (E_RNA) where: Base-Base interactions energy: -65.859 where: short stacking energy: -58.225 Base-Backbone interact. energy: 0.565 local terms energy: -82.077799 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -131.645041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.645041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.645041 (E_RNA) where: Base-Base interactions energy: -46.090 where: short stacking energy: -43.360 Base-Backbone interact. energy: -0.104 local terms energy: -85.450783 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -387.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.433299 (E_RNA) where: Base-Base interactions energy: -248.057 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.205 local terms energy: -139.170684 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -369.794111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794111 (E_RNA) where: Base-Base interactions energy: -228.260 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.148 local terms energy: -141.386941 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -333.800451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.800451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.800451 (E_RNA) where: Base-Base interactions energy: -217.989 where: short stacking energy: -103.403 Base-Backbone interact. energy: -0.841 local terms energy: -114.970756 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -19.623 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: 386 Temperature: 1.050000 Total energy: -310.000089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.000089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.000089 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -99.650 Base-Backbone interact. energy: -0.661 local terms energy: -99.199412 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -326.133378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.133378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.133378 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.121 local terms energy: -111.867213 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -271.806186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.806186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.806186 (E_RNA) where: Base-Base interactions energy: -159.349 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.923 local terms energy: -111.534012 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -267.405616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.405616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.405616 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -85.856 Base-Backbone interact. energy: 2.027 local terms energy: -110.256990 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -147.671520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.671520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.671520 (E_RNA) where: Base-Base interactions energy: -65.800 where: short stacking energy: -52.088 Base-Backbone interact. energy: 2.977 local terms energy: -84.848516 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -7.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -134.408773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.408773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.408773 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -44.798 Base-Backbone interact. energy: -0.181 local terms energy: -89.430560 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -6.000 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -170.545500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.545500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.545500 (E_RNA) where: Base-Base interactions energy: -86.862 where: short stacking energy: -48.735 Base-Backbone interact. energy: -0.318 local terms energy: -83.365685 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -392.398575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.398575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.398575 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -133.997 Base-Backbone interact. energy: 2.581 local terms energy: -141.209270 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -372.176617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176617 (E_RNA) where: Base-Base interactions energy: -231.925 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.029 local terms energy: -140.223120 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -340.250440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.250440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.250440 (E_RNA) where: Base-Base interactions energy: -213.435 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.225 local terms energy: -126.589671 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -315.194214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.194214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.194214 (E_RNA) where: Base-Base interactions energy: -197.151 where: short stacking energy: -95.847 Base-Backbone interact. energy: -0.702 local terms energy: -117.341252 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -281.617891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.617891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.617891 (E_RNA) where: Base-Base interactions energy: -179.664 where: short stacking energy: -79.748 Base-Backbone interact. energy: -0.540 local terms energy: -101.413916 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -270.097093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.097093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.097093 (E_RNA) where: Base-Base interactions energy: -163.447 where: short stacking energy: -82.511 Base-Backbone interact. energy: -0.143 local terms energy: -106.506413 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -266.921845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.921845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.921845 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -100.328 Base-Backbone interact. energy: 0.726 local terms energy: -100.483642 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -137.757939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.757939 (E_RNA) where: Base-Base interactions energy: -51.999 where: short stacking energy: -51.999 Base-Backbone interact. energy: -0.142 local terms energy: -85.616074 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -150.671369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.671369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.671369 (E_RNA) where: Base-Base interactions energy: -59.123 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.459 local terms energy: -91.089332 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -173.773108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.773108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.773108 (E_RNA) where: Base-Base interactions energy: -96.094 where: short stacking energy: -53.730 Base-Backbone interact. energy: 1.603 local terms energy: -79.282641 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -378.256691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.256691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.256691 (E_RNA) where: Base-Base interactions energy: -235.027 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.134 local terms energy: -143.096340 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -384.022342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.022342 (E_RNA) where: Base-Base interactions energy: -241.799 where: short stacking energy: -122.720 Base-Backbone interact. energy: 0.158 local terms energy: -142.380506 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -38.632 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -356.289899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.289899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.289899 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.828 local terms energy: -125.381666 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -322.632883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.632883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.632883 (E_RNA) where: Base-Base interactions energy: -202.304 where: short stacking energy: -103.218 Base-Backbone interact. energy: -0.112 local terms energy: -120.217002 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -307.874202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.874202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.874202 (E_RNA) where: Base-Base interactions energy: -185.823 where: short stacking energy: -105.628 Base-Backbone interact. energy: -0.482 local terms energy: -121.569973 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -252.199520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.199520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.199520 (E_RNA) where: Base-Base interactions energy: -156.064 where: short stacking energy: -71.884 Base-Backbone interact. energy: -0.062 local terms energy: -96.073882 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -270.733270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.733270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.733270 (E_RNA) where: Base-Base interactions energy: -175.550 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.187 local terms energy: -94.996080 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -22.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -155.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.095991 (E_RNA) where: Base-Base interactions energy: -59.218 where: short stacking energy: -58.436 Base-Backbone interact. energy: 1.837 local terms energy: -97.715924 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -179.023490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.023490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.023490 (E_RNA) where: Base-Base interactions energy: -90.196 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.198 local terms energy: -88.629079 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -134.694524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.694524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.694524 (E_RNA) where: Base-Base interactions energy: -56.774 where: short stacking energy: -53.289 Base-Backbone interact. energy: 0.069 local terms energy: -77.990219 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -14.261 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: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -370.501108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.501108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.501108 (E_RNA) where: Base-Base interactions energy: -239.134 where: short stacking energy: -126.202 Base-Backbone interact. energy: 1.105 local terms energy: -132.472654 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -375.995520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.995520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.995520 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -111.762 Base-Backbone interact. energy: 0.835 local terms energy: -127.753194 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -371.184160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.184160 (E_RNA) where: Base-Base interactions energy: -236.310 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.098 local terms energy: -134.775843 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -318.096909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.096909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.096909 (E_RNA) where: Base-Base interactions energy: -194.803 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.316 local terms energy: -122.978250 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -285.821687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.821687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.821687 (E_RNA) where: Base-Base interactions energy: -177.219 where: short stacking energy: -100.384 Base-Backbone interact. energy: 0.076 local terms energy: -108.679142 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -285.722472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.722472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.722472 (E_RNA) where: Base-Base interactions energy: -179.934 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.206 local terms energy: -105.582041 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -218.414994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.414994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.414994 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -59.362 Base-Backbone interact. energy: 0.550 local terms energy: -83.713722 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -14.204 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -180.785661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.785661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.785661 (E_RNA) where: Base-Base interactions energy: -83.657 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.416 local terms energy: -96.713309 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -129.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.602206 (E_RNA) where: Base-Base interactions energy: -60.923 where: short stacking energy: -44.293 Base-Backbone interact. energy: -0.150 local terms energy: -68.529254 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: 4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -126.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.882736 (E_RNA) where: Base-Base interactions energy: -57.421 where: short stacking energy: -45.289 Base-Backbone interact. energy: 0.749 local terms energy: -70.211132 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -385.808433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.808433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.808433 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -117.644 Base-Backbone interact. energy: 0.164 local terms energy: -137.423247 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -365.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034982 (E_RNA) where: Base-Base interactions energy: -225.920 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.130 local terms energy: -138.984722 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -364.744368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.744368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.744368 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -114.018 Base-Backbone interact. energy: -0.044 local terms energy: -131.459102 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -335.340170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.340170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.340170 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -104.339 Base-Backbone interact. energy: 0.455 local terms energy: -125.905770 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -267.857263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.857263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.857263 (E_RNA) where: Base-Base interactions energy: -158.963 where: short stacking energy: -82.694 Base-Backbone interact. energy: -0.140 local terms energy: -108.754872 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -271.966500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.966500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.966500 (E_RNA) where: Base-Base interactions energy: -166.097 where: short stacking energy: -77.210 Base-Backbone interact. energy: -0.252 local terms energy: -105.617252 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -255.035839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.035839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.035839 (E_RNA) where: Base-Base interactions energy: -162.411 where: short stacking energy: -67.289 Base-Backbone interact. energy: 0.077 local terms energy: -92.701394 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -10.230 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: 390 Temperature: 1.250000 Total energy: -185.394343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.394343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.394343 (E_RNA) where: Base-Base interactions energy: -98.965 where: short stacking energy: -61.329 Base-Backbone interact. energy: 1.556 local terms energy: -87.984845 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -151.811359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.811359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.811359 (E_RNA) where: Base-Base interactions energy: -61.140 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.225 local terms energy: -90.446489 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -117.019049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.019049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.019049 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -28.067 Base-Backbone interact. energy: -0.390 local terms energy: -77.741903 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: 8.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -380.996506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.996506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.996506 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.290 local terms energy: -126.617526 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -29.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -371.376009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.376009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.376009 (E_RNA) where: Base-Base interactions energy: -247.171 where: short stacking energy: -127.285 Base-Backbone interact. energy: -0.488 local terms energy: -123.717229 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -349.029422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.029422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.029422 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -128.378 Base-Backbone interact. energy: -0.530 local terms energy: -126.338757 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -327.875806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.875806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.875806 (E_RNA) where: Base-Base interactions energy: -202.099 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.088 local terms energy: -125.688491 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -256.230610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230610 (E_RNA) where: Base-Base interactions energy: -158.554 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.583 local terms energy: -97.093480 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -278.053868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.053868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.053868 (E_RNA) where: Base-Base interactions energy: -171.126 where: short stacking energy: -91.380 Base-Backbone interact. energy: -0.009 local terms energy: -106.919407 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -242.763694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.763694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.763694 (E_RNA) where: Base-Base interactions energy: -152.273 where: short stacking energy: -65.390 Base-Backbone interact. energy: 0.813 local terms energy: -91.303649 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -143.098719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.098719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.098719 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -38.911 Base-Backbone interact. energy: 0.220 local terms energy: -92.003746 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -176.528449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.528449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.528449 (E_RNA) where: Base-Base interactions energy: -84.656 where: short stacking energy: -41.892 Base-Backbone interact. energy: -0.234 local terms energy: -91.638559 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -10.542 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -122.151234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.151234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.151234 (E_RNA) where: Base-Base interactions energy: -47.793 where: short stacking energy: -41.207 Base-Backbone interact. energy: -0.112 local terms energy: -74.245653 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -388.737728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.737728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737728 (E_RNA) where: Base-Base interactions energy: -249.829 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.131 local terms energy: -138.777857 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -37.956 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: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -367.999332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.999332 (E_RNA) where: Base-Base interactions energy: -241.713 where: short stacking energy: -119.783 Base-Backbone interact. energy: -0.479 local terms energy: -125.807527 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -29.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -344.056347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.056347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056347 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -117.393 Base-Backbone interact. energy: 1.273 local terms energy: -131.943288 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -352.377737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.377737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.377737 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -120.506 Base-Backbone interact. energy: -0.186 local terms energy: -127.160324 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -284.934920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.934920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.934920 (E_RNA) where: Base-Base interactions energy: -178.634 where: short stacking energy: -84.611 Base-Backbone interact. energy: -0.341 local terms energy: -105.960409 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -261.852347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.852347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.852347 (E_RNA) where: Base-Base interactions energy: -164.185 where: short stacking energy: -86.351 Base-Backbone interact. energy: -0.343 local terms energy: -97.324003 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -15.036 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -264.131973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.131973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.131973 (E_RNA) where: Base-Base interactions energy: -164.048 where: short stacking energy: -80.341 Base-Backbone interact. energy: 2.090 local terms energy: -102.174328 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -153.074459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.074459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.074459 (E_RNA) where: Base-Base interactions energy: -69.580 where: short stacking energy: -42.221 Base-Backbone interact. energy: -0.209 local terms energy: -83.285377 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -158.870290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.870290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.870290 (E_RNA) where: Base-Base interactions energy: -70.833 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.786 local terms energy: -87.251977 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -125.523412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.523412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.523412 (E_RNA) where: Base-Base interactions energy: -50.397 where: short stacking energy: -50.879 Base-Backbone interact. energy: -0.356 local terms energy: -74.770603 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -5.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -389.436762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.436762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.436762 (E_RNA) where: Base-Base interactions energy: -256.603 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.541 local terms energy: -132.292440 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -359.695772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.695772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.695772 (E_RNA) where: Base-Base interactions energy: -229.631 where: short stacking energy: -128.301 Base-Backbone interact. energy: -0.810 local terms energy: -129.255195 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -326.253089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.253089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.253089 (E_RNA) where: Base-Base interactions energy: -209.243 where: short stacking energy: -116.069 Base-Backbone interact. energy: -0.214 local terms energy: -116.797001 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -358.507488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.507488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.507488 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.403 local terms energy: -126.948162 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -306.003873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.003873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.003873 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.330 local terms energy: -124.505855 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -266.523465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.523465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.523465 (E_RNA) where: Base-Base interactions energy: -158.304 where: short stacking energy: -86.816 Base-Backbone interact. energy: -0.349 local terms energy: -107.870207 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -290.534789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.534789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.534789 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -92.467 Base-Backbone interact. energy: 0.914 local terms energy: -104.625078 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -21.277 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -182.659149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.659149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.659149 (E_RNA) where: Base-Base interactions energy: -87.092 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.301 local terms energy: -95.266205 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -171.967511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.967511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.967511 (E_RNA) where: Base-Base interactions energy: -89.638 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.350 local terms energy: -81.978660 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -6.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -123.423860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.423860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.423860 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.104 local terms energy: -81.752796 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -386.470267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.470267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.470267 (E_RNA) where: Base-Base interactions energy: -243.764 where: short stacking energy: -128.528 Base-Backbone interact. energy: -0.188 local terms energy: -142.518463 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -358.470120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.470120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.470120 (E_RNA) where: Base-Base interactions energy: -234.854 where: short stacking energy: -105.716 Base-Backbone interact. energy: -0.755 local terms energy: -122.860289 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -28.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -352.650715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.650715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.650715 (E_RNA) where: Base-Base interactions energy: -227.671 where: short stacking energy: -115.488 Base-Backbone interact. energy: 0.840 local terms energy: -125.819927 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -314.414088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.414088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.414088 (E_RNA) where: Base-Base interactions energy: -204.229 where: short stacking energy: -110.605 Base-Backbone interact. energy: -0.189 local terms energy: -109.996612 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -29.259 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -302.196209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.196209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.196209 (E_RNA) where: Base-Base interactions energy: -186.119 where: short stacking energy: -102.860 Base-Backbone interact. energy: -0.029 local terms energy: -116.047873 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -268.931339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.931339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.931339 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -82.951 Base-Backbone interact. energy: 0.935 local terms energy: -98.302749 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -273.428388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.428388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.428388 (E_RNA) where: Base-Base interactions energy: -173.967 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.842 local terms energy: -98.618570 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -179.201985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.201985 (E_RNA) where: Base-Base interactions energy: -77.510 where: short stacking energy: -51.489 Base-Backbone interact. energy: -0.140 local terms energy: -101.552968 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -184.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.275338 (E_RNA) where: Base-Base interactions energy: -107.650 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.190 local terms energy: -76.435190 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -120.250161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.250161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.250161 (E_RNA) where: Base-Base interactions energy: -32.786 where: short stacking energy: -24.256 Base-Backbone interact. energy: -0.118 local terms energy: -87.346631 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -379.460334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.460334 (E_RNA) where: Base-Base interactions energy: -251.076 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.631 local terms energy: -127.753359 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -368.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076305 (E_RNA) where: Base-Base interactions energy: -227.344 where: short stacking energy: -125.138 Base-Backbone interact. energy: -0.043 local terms energy: -140.690040 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -336.829471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.829471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.829471 (E_RNA) where: Base-Base interactions energy: -208.431 where: short stacking energy: -106.566 Base-Backbone interact. energy: 0.296 local terms energy: -128.694688 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -314.978379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.978379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.978379 (E_RNA) where: Base-Base interactions energy: -199.435 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.133 local terms energy: -115.410824 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -305.576135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.576135 (E_RNA) where: Base-Base interactions energy: -188.588 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.182 local terms energy: -116.806323 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -25.371 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -290.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995136 (E_RNA) where: Base-Base interactions energy: -189.865 where: short stacking energy: -86.795 Base-Backbone interact. energy: -0.495 local terms energy: -100.635015 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -259.124519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.124519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.124519 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -92.779 Base-Backbone interact. energy: -0.016 local terms energy: -99.097742 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -206.933562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.933562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.933562 (E_RNA) where: Base-Base interactions energy: -114.906 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.473 local terms energy: -91.554343 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -171.853746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.853746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.853746 (E_RNA) where: Base-Base interactions energy: -98.662 where: short stacking energy: -62.599 Base-Backbone interact. energy: -0.326 local terms energy: -72.865858 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: 0.587 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -123.157353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.157353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.157353 (E_RNA) where: Base-Base interactions energy: -37.615 where: short stacking energy: -36.312 Base-Backbone interact. energy: -0.394 local terms energy: -85.148328 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: 5.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -386.319569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319569 (E_RNA) where: Base-Base interactions energy: -251.768 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.005 local terms energy: -134.546927 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -363.548372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.548372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.548372 (E_RNA) where: Base-Base interactions energy: -236.798 where: short stacking energy: -132.965 Base-Backbone interact. energy: 0.759 local terms energy: -127.509378 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -335.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.775191 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.587 local terms energy: -119.336996 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -31.273 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -301.183653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.183653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.183653 (E_RNA) where: Base-Base interactions energy: -173.315 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.109 local terms energy: -127.760240 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -30.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -304.901935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.901935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.901935 (E_RNA) where: Base-Base interactions energy: -199.828 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.995 local terms energy: -104.079229 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -264.724515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.724515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.724515 (E_RNA) where: Base-Base interactions energy: -164.066 where: short stacking energy: -87.642 Base-Backbone interact. energy: -0.236 local terms energy: -100.422516 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -230.972884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.972884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.972884 (E_RNA) where: Base-Base interactions energy: -126.459 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.390 local terms energy: -104.123544 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -202.535706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.535706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.535706 (E_RNA) where: Base-Base interactions energy: -108.599 where: short stacking energy: -62.675 Base-Backbone interact. energy: -0.154 local terms energy: -93.783241 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -145.442825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.442825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.442825 (E_RNA) where: Base-Base interactions energy: -53.799 where: short stacking energy: -44.553 Base-Backbone interact. energy: -0.262 local terms energy: -91.382327 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -128.155953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.155953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.155953 (E_RNA) where: Base-Base interactions energy: -47.525 where: short stacking energy: -31.054 Base-Backbone interact. energy: 0.222 local terms energy: -80.853418 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -387.020119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.020119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.020119 (E_RNA) where: Base-Base interactions energy: -248.515 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.041 local terms energy: -138.463540 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -364.791373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.791373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.791373 (E_RNA) where: Base-Base interactions energy: -235.824 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.471 local terms energy: -128.496772 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -31.939 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: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -334.604412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.604412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604412 (E_RNA) where: Base-Base interactions energy: -216.221 where: short stacking energy: -107.164 Base-Backbone interact. energy: 0.128 local terms energy: -118.512107 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -311.661740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.661740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.661740 (E_RNA) where: Base-Base interactions energy: -193.934 where: short stacking energy: -103.118 Base-Backbone interact. energy: 0.002 local terms energy: -117.729008 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -29.061 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: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -290.376982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.376982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.376982 (E_RNA) where: Base-Base interactions energy: -179.223 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.185 local terms energy: -110.969407 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -18.528 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -260.100745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.100745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.100745 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.245 local terms energy: -98.586392 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -214.589764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.589764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.589764 (E_RNA) where: Base-Base interactions energy: -125.130 where: short stacking energy: -74.891 Base-Backbone interact. energy: 0.664 local terms energy: -90.123517 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -212.577992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.577992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.577992 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -62.591 Base-Backbone interact. energy: -0.373 local terms energy: -97.963100 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -11.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -132.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.045578 (E_RNA) where: Base-Base interactions energy: -50.371 where: short stacking energy: -50.471 Base-Backbone interact. energy: -1.657 local terms energy: -80.017204 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -125.292459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.292459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.292459 (E_RNA) where: Base-Base interactions energy: -53.480 where: short stacking energy: -29.790 Base-Backbone interact. energy: -0.127 local terms energy: -71.684911 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -373.676935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.676935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.676935 (E_RNA) where: Base-Base interactions energy: -237.422 where: short stacking energy: -127.280 Base-Backbone interact. energy: -0.066 local terms energy: -136.189162 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -34.328 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -378.666287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.666287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.666287 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.018 local terms energy: -134.008206 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -331.892723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892723 (E_RNA) where: Base-Base interactions energy: -201.968 where: short stacking energy: -107.176 Base-Backbone interact. energy: -0.132 local terms energy: -129.792458 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -342.677573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.677573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.677573 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -105.132 Base-Backbone interact. energy: -0.516 local terms energy: -123.822023 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -24.198 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: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -273.306514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.306514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.306514 (E_RNA) where: Base-Base interactions energy: -167.419 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.838 local terms energy: -105.049758 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -246.808568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.808568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.808568 (E_RNA) where: Base-Base interactions energy: -152.839 where: short stacking energy: -74.732 Base-Backbone interact. energy: -0.562 local terms energy: -93.407552 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -232.160502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.160502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.160502 (E_RNA) where: Base-Base interactions energy: -136.811 where: short stacking energy: -62.799 Base-Backbone interact. energy: -1.076 local terms energy: -94.273418 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -198.433810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.433810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.433810 (E_RNA) where: Base-Base interactions energy: -107.254 where: short stacking energy: -62.895 Base-Backbone interact. energy: -0.323 local terms energy: -90.856745 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -139.263831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.263831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.263831 (E_RNA) where: Base-Base interactions energy: -57.038 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.326 local terms energy: -81.900547 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -125.824100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.824100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.824100 (E_RNA) where: Base-Base interactions energy: -47.827 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.525 local terms energy: -77.471752 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -370.633632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.633632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.633632 (E_RNA) where: Base-Base interactions energy: -233.214 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.277 local terms energy: -137.143447 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -364.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877604 (E_RNA) where: Base-Base interactions energy: -239.170 where: short stacking energy: -120.058 Base-Backbone interact. energy: 0.430 local terms energy: -126.137848 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -301.006206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.006206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.006206 (E_RNA) where: Base-Base interactions energy: -186.511 where: short stacking energy: -100.132 Base-Backbone interact. energy: 1.519 local terms energy: -116.014410 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -349.704986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.704986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.704986 (E_RNA) where: Base-Base interactions energy: -219.602 where: short stacking energy: -115.340 Base-Backbone interact. energy: 0.261 local terms energy: -130.364295 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -236.135262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.135262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.135262 (E_RNA) where: Base-Base interactions energy: -128.918 where: short stacking energy: -78.260 Base-Backbone interact. energy: -0.314 local terms energy: -106.903831 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -244.110062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.110062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110062 (E_RNA) where: Base-Base interactions energy: -151.250 where: short stacking energy: -70.846 Base-Backbone interact. energy: 0.659 local terms energy: -93.518844 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -4.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -219.716293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716293 (E_RNA) where: Base-Base interactions energy: -141.315 where: short stacking energy: -73.794 Base-Backbone interact. energy: -1.187 local terms energy: -77.214802 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -195.109272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.109272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.109272 (E_RNA) where: Base-Base interactions energy: -101.593 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.212 local terms energy: -93.303530 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -155.498325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.498325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.498325 (E_RNA) where: Base-Base interactions energy: -71.159 where: short stacking energy: -48.858 Base-Backbone interact. energy: -0.231 local terms energy: -84.108455 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -114.876548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.876548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.876548 (E_RNA) where: Base-Base interactions energy: -46.173 where: short stacking energy: -46.607 Base-Backbone interact. energy: -0.378 local terms energy: -68.326019 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -386.880841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880841 (E_RNA) where: Base-Base interactions energy: -247.251 where: short stacking energy: -139.312 Base-Backbone interact. energy: 0.503 local terms energy: -140.132494 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -347.018332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.018332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.018332 (E_RNA) where: Base-Base interactions energy: -220.466 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.050 local terms energy: -126.502655 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -348.239344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.239344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.239344 (E_RNA) where: Base-Base interactions energy: -225.673 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.365 local terms energy: -122.201491 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -283.479229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.479229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.479229 (E_RNA) where: Base-Base interactions energy: -157.813 where: short stacking energy: -92.105 Base-Backbone interact. energy: -0.048 local terms energy: -125.618331 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -255.846446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.846446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.846446 (E_RNA) where: Base-Base interactions energy: -162.401 where: short stacking energy: -71.857 Base-Backbone interact. energy: -0.397 local terms energy: -93.049151 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -234.195373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.195373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.195373 (E_RNA) where: Base-Base interactions energy: -130.247 where: short stacking energy: -81.343 Base-Backbone interact. energy: -0.801 local terms energy: -103.147162 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -223.248691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248691 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.958 local terms energy: -89.107144 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -186.431428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.431428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.431428 (E_RNA) where: Base-Base interactions energy: -104.123 where: short stacking energy: -61.401 Base-Backbone interact. energy: 1.468 local terms energy: -83.776865 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -138.965066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.965066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.965066 (E_RNA) where: Base-Base interactions energy: -56.498 where: short stacking energy: -43.482 Base-Backbone interact. energy: -0.194 local terms energy: -82.272991 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -6.594 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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -126.567208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.567208 (E_RNA) where: Base-Base interactions energy: -42.553 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.366 local terms energy: -83.648507 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -19.419 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -390.667699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667699 (E_RNA) where: Base-Base interactions energy: -254.757 where: short stacking energy: -144.878 Base-Backbone interact. energy: -0.222 local terms energy: -135.689009 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -358.291088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.291088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.291088 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -126.516 Base-Backbone interact. energy: -0.022 local terms energy: -141.677946 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -367.010336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.010336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.010336 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -106.214 Base-Backbone interact. energy: 0.162 local terms energy: -124.789709 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -284.085181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.085181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.085181 (E_RNA) where: Base-Base interactions energy: -175.860 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.808 local terms energy: -107.417196 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -18.501 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -280.142066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.142066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142066 (E_RNA) where: Base-Base interactions energy: -170.421 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.542 local terms energy: -109.179626 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -236.187536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.187536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.187536 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -59.959 Base-Backbone interact. energy: -0.405 local terms energy: -92.571652 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -11.420 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -221.671505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.671505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.671505 (E_RNA) where: Base-Base interactions energy: -134.594 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.269 local terms energy: -86.808451 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -131.379416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.379416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.379416 (E_RNA) where: Base-Base interactions energy: -47.246 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.231 local terms energy: -83.901957 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -174.564584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.564584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.564584 (E_RNA) where: Base-Base interactions energy: -86.960 where: short stacking energy: -54.188 Base-Backbone interact. energy: -0.312 local terms energy: -87.292441 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -19.639 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: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -119.675736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.675736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.675736 (E_RNA) where: Base-Base interactions energy: -32.232 where: short stacking energy: -32.232 Base-Backbone interact. energy: -0.830 local terms energy: -86.613274 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -378.199224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.199224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.199224 (E_RNA) where: Base-Base interactions energy: -246.109 where: short stacking energy: -136.705 Base-Backbone interact. energy: -0.366 local terms energy: -131.724035 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -343.412575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.412575 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.214 local terms energy: -130.955040 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -35.852 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: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -353.352108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.352108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.352108 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.292 local terms energy: -119.257779 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -275.750642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.750642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.750642 (E_RNA) where: Base-Base interactions energy: -159.469 where: short stacking energy: -80.234 Base-Backbone interact. energy: 0.806 local terms energy: -117.087753 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -246.686845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.686845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.686845 (E_RNA) where: Base-Base interactions energy: -141.485 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.003 local terms energy: -105.199107 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -272.237284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.237284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.237284 (E_RNA) where: Base-Base interactions energy: -164.872 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.321 local terms energy: -107.044027 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -229.872782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.872782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.872782 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -61.086 Base-Backbone interact. energy: -0.534 local terms energy: -102.130416 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -141.944046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.944046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.944046 (E_RNA) where: Base-Base interactions energy: -54.778 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.369 local terms energy: -86.796960 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -157.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.313107 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -40.437 Base-Backbone interact. energy: -0.007 local terms energy: -82.034072 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -128.270754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.270754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.270754 (E_RNA) where: Base-Base interactions energy: -52.120 where: short stacking energy: -48.609 Base-Backbone interact. energy: 1.769 local terms energy: -77.920242 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -376.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.976692 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -135.190 Base-Backbone interact. energy: -0.031 local terms energy: -133.735737 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -365.447546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.447546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.447546 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.574 local terms energy: -133.112364 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -329.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.596530 (E_RNA) where: Base-Base interactions energy: -200.479 where: short stacking energy: -120.910 Base-Backbone interact. energy: -0.005 local terms energy: -129.112323 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -303.860901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.860901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.860901 (E_RNA) where: Base-Base interactions energy: -196.268 where: short stacking energy: -93.288 Base-Backbone interact. energy: -0.559 local terms energy: -107.033741 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -255.282659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.282659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.282659 (E_RNA) where: Base-Base interactions energy: -140.209 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.124 local terms energy: -114.949518 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -262.176435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.176435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.176435 (E_RNA) where: Base-Base interactions energy: -166.558 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.272 local terms energy: -95.347040 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -250.573049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.573049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.573049 (E_RNA) where: Base-Base interactions energy: -153.263 where: short stacking energy: -72.903 Base-Backbone interact. energy: 0.002 local terms energy: -97.312387 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -169.475307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.475307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.475307 (E_RNA) where: Base-Base interactions energy: -76.553 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.089 local terms energy: -92.833695 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -8.964 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -152.879379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.879379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.879379 (E_RNA) where: Base-Base interactions energy: -76.322 where: short stacking energy: -52.554 Base-Backbone interact. energy: 1.002 local terms energy: -77.558886 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -117.530248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.530248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.530248 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.923 local terms energy: -81.424622 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -382.963170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.963170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.963170 (E_RNA) where: Base-Base interactions energy: -253.529 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.005 local terms energy: -129.428652 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -363.574739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.574739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574739 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -116.432 Base-Backbone interact. energy: 2.043 local terms energy: -127.068451 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -358.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.141458 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -137.316 Base-Backbone interact. energy: -0.104 local terms energy: -136.949039 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -328.325510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.325510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.325510 (E_RNA) where: Base-Base interactions energy: -208.137 where: short stacking energy: -104.505 Base-Backbone interact. energy: -1.208 local terms energy: -118.980660 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -287.708752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.708752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.708752 (E_RNA) where: Base-Base interactions energy: -177.899 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.436 local terms energy: -109.374042 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -257.249744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.249744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.249744 (E_RNA) where: Base-Base interactions energy: -145.154 where: short stacking energy: -97.019 Base-Backbone interact. energy: -0.179 local terms energy: -111.916119 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -222.648820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.648820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.648820 (E_RNA) where: Base-Base interactions energy: -126.825 where: short stacking energy: -77.316 Base-Backbone interact. energy: -0.644 local terms energy: -95.180053 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -171.109744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.109744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.109744 (E_RNA) where: Base-Base interactions energy: -83.979 where: short stacking energy: -58.514 Base-Backbone interact. energy: 1.916 local terms energy: -89.045924 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -155.409156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.409156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.409156 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.058 local terms energy: -82.525757 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -7.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -117.611161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611161 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.664 Base-Backbone interact. energy: 1.485 local terms energy: -65.678088 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -372.161510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.161510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.161510 (E_RNA) where: Base-Base interactions energy: -234.154 where: short stacking energy: -122.233 Base-Backbone interact. energy: -0.093 local terms energy: -137.914039 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -349.831222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.831222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.831222 (E_RNA) where: Base-Base interactions energy: -209.475 where: short stacking energy: -123.737 Base-Backbone interact. energy: 0.716 local terms energy: -141.072312 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -354.488335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.488335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.488335 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -109.577 Base-Backbone interact. energy: -0.211 local terms energy: -135.495786 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -315.021416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.021416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.021416 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -98.578 Base-Backbone interact. energy: -0.530 local terms energy: -112.420884 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -298.272282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.272282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.272282 (E_RNA) where: Base-Base interactions energy: -185.368 where: short stacking energy: -97.233 Base-Backbone interact. energy: 1.332 local terms energy: -114.236074 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -24.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -270.727623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.727623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.727623 (E_RNA) where: Base-Base interactions energy: -169.809 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.116 local terms energy: -100.802639 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -221.169815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.169815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.169815 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.584 local terms energy: -89.442415 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -148.183788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.183788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.183788 (E_RNA) where: Base-Base interactions energy: -55.464 where: short stacking energy: -45.950 Base-Backbone interact. energy: 1.037 local terms energy: -93.756702 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -158.572045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.572045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.572045 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -35.691 Base-Backbone interact. energy: -1.058 local terms energy: -91.572055 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -124.989417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.989417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.989417 (E_RNA) where: Base-Base interactions energy: -51.229 where: short stacking energy: -39.467 Base-Backbone interact. energy: -1.146 local terms energy: -72.614761 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -361.068422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.068422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.068422 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -131.254 Base-Backbone interact. energy: -0.004 local terms energy: -138.665264 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -356.743646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.743646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.743646 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -125.045 Base-Backbone interact. energy: -0.362 local terms energy: -135.679656 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -352.008336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.008336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.008336 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -110.421 Base-Backbone interact. energy: -1.253 local terms energy: -120.296988 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -28.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -306.424361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.424361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.424361 (E_RNA) where: Base-Base interactions energy: -190.008 where: short stacking energy: -105.422 Base-Backbone interact. energy: -0.108 local terms energy: -116.308096 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -307.077011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.077011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.077011 (E_RNA) where: Base-Base interactions energy: -200.303 where: short stacking energy: -98.723 Base-Backbone interact. energy: -0.032 local terms energy: -106.741888 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -284.866454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.866454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.866454 (E_RNA) where: Base-Base interactions energy: -177.181 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.167 local terms energy: -107.519200 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -24.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -258.500505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.500505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.500505 (E_RNA) where: Base-Base interactions energy: -155.182 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.621 local terms energy: -102.697799 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -146.570625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.570625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.570625 (E_RNA) where: Base-Base interactions energy: -63.670 where: short stacking energy: -55.697 Base-Backbone interact. energy: -0.352 local terms energy: -82.547996 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -171.881274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.881274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.881274 (E_RNA) where: Base-Base interactions energy: -79.740 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.374 local terms energy: -91.767154 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -127.294844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.294844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.294844 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -42.347 Base-Backbone interact. energy: -0.738 local terms energy: -82.282891 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -3.496 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -356.096923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.096923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.096923 (E_RNA) where: Base-Base interactions energy: -218.716 where: short stacking energy: -137.515 Base-Backbone interact. energy: -0.020 local terms energy: -137.360119 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -364.914693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.914693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.914693 (E_RNA) where: Base-Base interactions energy: -238.571 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.365 local terms energy: -125.978745 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -352.658418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.658418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.658418 (E_RNA) where: Base-Base interactions energy: -226.563 where: short stacking energy: -121.763 Base-Backbone interact. energy: 0.095 local terms energy: -126.190798 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -312.791953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.791953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.791953 (E_RNA) where: Base-Base interactions energy: -205.110 where: short stacking energy: -102.720 Base-Backbone interact. energy: -0.076 local terms energy: -107.606248 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -293.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.476211 (E_RNA) where: Base-Base interactions energy: -194.709 where: short stacking energy: -97.736 Base-Backbone interact. energy: -0.718 local terms energy: -98.048848 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -267.684974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.684974 (E_RNA) where: Base-Base interactions energy: -169.202 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.277 local terms energy: -98.206380 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -274.041828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.041828 (E_RNA) where: Base-Base interactions energy: -167.196 where: short stacking energy: -93.368 Base-Backbone interact. energy: 0.740 local terms energy: -107.586680 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -184.418970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.418970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.418970 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.220 local terms energy: -86.544975 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -6.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -136.651585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.651585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.651585 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -52.488 Base-Backbone interact. energy: -0.141 local terms energy: -81.153593 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -115.189363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189363 (E_RNA) where: Base-Base interactions energy: -46.945 where: short stacking energy: -32.774 Base-Backbone interact. energy: -0.194 local terms energy: -68.050536 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -4.870 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -357.202597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.202597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.202597 (E_RNA) where: Base-Base interactions energy: -227.891 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.449 local terms energy: -128.862281 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -332.421413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.421413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.421413 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.018 local terms energy: -134.654642 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -364.688073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.688073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688073 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.041 local terms energy: -135.708932 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -306.532571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.532571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.532571 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -101.840 Base-Backbone interact. energy: -0.326 local terms energy: -117.304427 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -317.079027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.079027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.079027 (E_RNA) where: Base-Base interactions energy: -195.277 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.136 local terms energy: -121.666106 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -250.593524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.593524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.593524 (E_RNA) where: Base-Base interactions energy: -140.594 where: short stacking energy: -68.922 Base-Backbone interact. energy: 0.605 local terms energy: -110.604678 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -16.928 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -220.969461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.969461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.969461 (E_RNA) where: Base-Base interactions energy: -131.646 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.138 local terms energy: -89.185378 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -203.581381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.581381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.581381 (E_RNA) where: Base-Base interactions energy: -105.470 where: short stacking energy: -67.825 Base-Backbone interact. energy: -0.081 local terms energy: -98.030496 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -153.750931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.750931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.750931 (E_RNA) where: Base-Base interactions energy: -61.107 where: short stacking energy: -55.813 Base-Backbone interact. energy: -0.692 local terms energy: -91.951673 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -136.901979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.901979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.901979 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -48.702 Base-Backbone interact. energy: 0.687 local terms energy: -84.379910 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -372.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649928 (E_RNA) where: Base-Base interactions energy: -243.131 where: short stacking energy: -126.465 Base-Backbone interact. energy: 0.123 local terms energy: -129.641685 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -379.084828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.084828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084828 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -133.069 Base-Backbone interact. energy: 0.557 local terms energy: -139.005700 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -341.031884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.031884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.031884 (E_RNA) where: Base-Base interactions energy: -227.668 where: short stacking energy: -128.733 Base-Backbone interact. energy: -0.035 local terms energy: -113.329381 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -311.731173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.731173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.731173 (E_RNA) where: Base-Base interactions energy: -190.751 where: short stacking energy: -95.838 Base-Backbone interact. energy: -0.443 local terms energy: -120.537040 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -280.495496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.495496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.495496 (E_RNA) where: Base-Base interactions energy: -180.674 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.386 local terms energy: -99.434749 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -258.071490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.071490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071490 (E_RNA) where: Base-Base interactions energy: -145.912 where: short stacking energy: -73.780 Base-Backbone interact. energy: -0.399 local terms energy: -111.759959 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -197.389381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.389381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.389381 (E_RNA) where: Base-Base interactions energy: -102.912 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.240 local terms energy: -94.237559 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -208.576660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.576660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.576660 (E_RNA) where: Base-Base interactions energy: -108.610 where: short stacking energy: -65.277 Base-Backbone interact. energy: 2.377 local terms energy: -102.343732 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -136.131436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.131436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.131436 (E_RNA) where: Base-Base interactions energy: -66.959 where: short stacking energy: -60.415 Base-Backbone interact. energy: 0.861 local terms energy: -70.033663 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -117.812233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812233 (E_RNA) where: Base-Base interactions energy: -48.055 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.679 local terms energy: -69.078159 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -386.600817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600817 (E_RNA) where: Base-Base interactions energy: -251.395 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.140 local terms energy: -135.065732 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -360.681106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.681106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.681106 (E_RNA) where: Base-Base interactions energy: -236.063 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.572 local terms energy: -124.046612 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -344.923810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.923810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.923810 (E_RNA) where: Base-Base interactions energy: -217.605 where: short stacking energy: -124.355 Base-Backbone interact. energy: -0.197 local terms energy: -127.121449 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -321.018651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.018651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.018651 (E_RNA) where: Base-Base interactions energy: -199.257 where: short stacking energy: -100.331 Base-Backbone interact. energy: -0.042 local terms energy: -121.719740 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -262.841870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.841870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.841870 (E_RNA) where: Base-Base interactions energy: -158.110 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.308 local terms energy: -104.423476 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -270.240940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.240940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.240940 (E_RNA) where: Base-Base interactions energy: -159.236 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.604 local terms energy: -110.400759 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -156.018659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.018659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.018659 (E_RNA) where: Base-Base interactions energy: -63.729 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.327 local terms energy: -91.962206 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -12.709 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: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -180.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.492714 (E_RNA) where: Base-Base interactions energy: -101.050 where: short stacking energy: -51.787 Base-Backbone interact. energy: -0.863 local terms energy: -78.579219 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -143.872380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.872380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.872380 (E_RNA) where: Base-Base interactions energy: -67.252 where: short stacking energy: -38.192 Base-Backbone interact. energy: -0.314 local terms energy: -76.306057 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -137.134472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.134472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.134472 (E_RNA) where: Base-Base interactions energy: -58.029 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.383 local terms energy: -78.722043 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -7.320 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -383.206171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.206171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.206171 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -132.633 Base-Backbone interact. energy: 0.263 local terms energy: -136.892049 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -361.393901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393901 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -115.011 Base-Backbone interact. energy: 1.159 local terms energy: -133.168299 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -343.375251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.375251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375251 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.046 local terms energy: -132.289638 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -313.793391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.793391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.793391 (E_RNA) where: Base-Base interactions energy: -197.414 where: short stacking energy: -103.664 Base-Backbone interact. energy: -0.327 local terms energy: -116.051915 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -270.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.319857 (E_RNA) where: Base-Base interactions energy: -164.386 where: short stacking energy: -86.974 Base-Backbone interact. energy: -0.384 local terms energy: -105.549588 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -281.358635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.358635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.358635 (E_RNA) where: Base-Base interactions energy: -177.367 where: short stacking energy: -95.141 Base-Backbone interact. energy: 2.122 local terms energy: -106.113956 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -154.790648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.790648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.790648 (E_RNA) where: Base-Base interactions energy: -74.028 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.745 local terms energy: -80.017829 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -167.728175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.728175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.728175 (E_RNA) where: Base-Base interactions energy: -82.492 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.671 local terms energy: -84.565099 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -194.184857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.184857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.184857 (E_RNA) where: Base-Base interactions energy: -108.435 where: short stacking energy: -57.453 Base-Backbone interact. energy: -0.296 local terms energy: -85.453508 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -138.765946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.765946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.765946 (E_RNA) where: Base-Base interactions energy: -44.680 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.299 local terms energy: -93.786669 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.086 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: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -373.094951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.094951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.094951 (E_RNA) where: Base-Base interactions energy: -235.968 where: short stacking energy: -127.668 Base-Backbone interact. energy: -1.255 local terms energy: -135.872196 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.119 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -350.997579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.997579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.997579 (E_RNA) where: Base-Base interactions energy: -236.247 where: short stacking energy: -118.288 Base-Backbone interact. energy: -0.142 local terms energy: -114.607763 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -331.320739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.320739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.320739 (E_RNA) where: Base-Base interactions energy: -206.876 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.158 local terms energy: -124.286844 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -333.026636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.026636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.026636 (E_RNA) where: Base-Base interactions energy: -213.642 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.944 local terms energy: -118.440325 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -277.576212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.576212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.576212 (E_RNA) where: Base-Base interactions energy: -165.604 where: short stacking energy: -95.909 Base-Backbone interact. energy: -0.506 local terms energy: -111.465475 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -283.436443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.436443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.436443 (E_RNA) where: Base-Base interactions energy: -171.136 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.301 local terms energy: -111.999138 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -197.289054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.289054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.289054 (E_RNA) where: Base-Base interactions energy: -95.815 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.224 local terms energy: -101.249387 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -188.643966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.643966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.643966 (E_RNA) where: Base-Base interactions energy: -92.438 where: short stacking energy: -62.307 Base-Backbone interact. energy: -0.474 local terms energy: -95.732675 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -11.296 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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -162.386404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.386404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.386404 (E_RNA) where: Base-Base interactions energy: -80.049 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.211 local terms energy: -82.126906 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -124.497032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.497032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.497032 (E_RNA) where: Base-Base interactions energy: -35.933 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.003 local terms energy: -88.560181 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: 4.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -386.344575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.344575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.344575 (E_RNA) where: Base-Base interactions energy: -240.630 where: short stacking energy: -135.866 Base-Backbone interact. energy: -0.660 local terms energy: -145.054553 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -353.102676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.102676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.102676 (E_RNA) where: Base-Base interactions energy: -222.257 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.427 local terms energy: -130.418035 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -34.726 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -329.312626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.312626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.312626 (E_RNA) where: Base-Base interactions energy: -209.548 where: short stacking energy: -123.087 Base-Backbone interact. energy: -0.041 local terms energy: -119.723695 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -320.358352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.358352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.358352 (E_RNA) where: Base-Base interactions energy: -203.372 where: short stacking energy: -107.039 Base-Backbone interact. energy: 2.925 local terms energy: -119.910701 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -294.263027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.263027 (E_RNA) where: Base-Base interactions energy: -184.163 where: short stacking energy: -93.993 Base-Backbone interact. energy: 1.119 local terms energy: -111.218762 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -267.320196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.320196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.320196 (E_RNA) where: Base-Base interactions energy: -160.344 where: short stacking energy: -81.588 Base-Backbone interact. energy: 0.181 local terms energy: -107.157096 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -16.026 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: 413 Temperature: 1.200000 Total energy: -189.411470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.411470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.411470 (E_RNA) where: Base-Base interactions energy: -97.621 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.609 local terms energy: -91.181143 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -212.613708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.613708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.613708 (E_RNA) where: Base-Base interactions energy: -112.235 where: short stacking energy: -58.503 Base-Backbone interact. energy: -0.379 local terms energy: -99.999788 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -10.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -181.915456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.915456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.915456 (E_RNA) where: Base-Base interactions energy: -94.411 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.156 local terms energy: -87.349080 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -10.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -131.592665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.592665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.592665 (E_RNA) where: Base-Base interactions energy: -45.266 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.252 local terms energy: -86.074946 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -378.024330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.024330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.024330 (E_RNA) where: Base-Base interactions energy: -238.416 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.022 local terms energy: -139.586780 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -337.870081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.870081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.870081 (E_RNA) where: Base-Base interactions energy: -221.759 where: short stacking energy: -113.882 Base-Backbone interact. energy: 1.213 local terms energy: -117.324133 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -334.972212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.972212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.972212 (E_RNA) where: Base-Base interactions energy: -208.017 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.527 local terms energy: -126.427802 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -325.533678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.533678 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.035 local terms energy: -119.128267 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -263.525180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.525180 (E_RNA) where: Base-Base interactions energy: -153.614 where: short stacking energy: -85.080 Base-Backbone interact. energy: -0.905 local terms energy: -109.006159 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -264.120730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120730 (E_RNA) where: Base-Base interactions energy: -161.940 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.417 local terms energy: -101.763524 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -224.291268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.291268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.291268 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -63.785 Base-Backbone interact. energy: 0.006 local terms energy: -101.425947 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -187.680848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.680848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.680848 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.965 local terms energy: -99.481499 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -9.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -164.851252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.851252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.851252 (E_RNA) where: Base-Base interactions energy: -94.679 where: short stacking energy: -55.311 Base-Backbone interact. energy: 0.322 local terms energy: -70.494356 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -131.692909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.692909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.692909 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -37.170 Base-Backbone interact. energy: 0.987 local terms energy: -85.647304 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -382.379628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.379628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.379628 (E_RNA) where: Base-Base interactions energy: -239.416 where: short stacking energy: -134.523 Base-Backbone interact. energy: -0.600 local terms energy: -142.363772 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -37.871 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -359.262600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.262600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.262600 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.332 local terms energy: -130.938152 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -323.627919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.627919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.627919 (E_RNA) where: Base-Base interactions energy: -213.889 where: short stacking energy: -100.813 Base-Backbone interact. energy: -0.754 local terms energy: -108.984902 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -22.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -300.255091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.255091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.255091 (E_RNA) where: Base-Base interactions energy: -196.791 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.279 local terms energy: -103.184709 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -326.109497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.109497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.109497 (E_RNA) where: Base-Base interactions energy: -194.154 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.563 local terms energy: -131.392250 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -282.755830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.755830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.755830 (E_RNA) where: Base-Base interactions energy: -172.546 where: short stacking energy: -87.606 Base-Backbone interact. energy: -0.415 local terms energy: -109.794591 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -201.718203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.718203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.718203 (E_RNA) where: Base-Base interactions energy: -104.220 where: short stacking energy: -51.725 Base-Backbone interact. energy: 0.717 local terms energy: -98.215711 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -13.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -191.976891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.976891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.976891 (E_RNA) where: Base-Base interactions energy: -101.968 where: short stacking energy: -62.125 Base-Backbone interact. energy: -1.025 local terms energy: -88.984409 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -147.114638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.114638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.114638 (E_RNA) where: Base-Base interactions energy: -64.672 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.410 local terms energy: -82.032783 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: 1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -121.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.139331 (E_RNA) where: Base-Base interactions energy: -51.619 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.231 local terms energy: -69.289244 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -3.292 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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -366.277679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.277679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.277679 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -127.966 Base-Backbone interact. energy: 1.553 local terms energy: -133.834090 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -376.925048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.925048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.925048 (E_RNA) where: Base-Base interactions energy: -246.433 where: short stacking energy: -131.672 Base-Backbone interact. energy: -0.210 local terms energy: -130.281961 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -321.785737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.785737 (E_RNA) where: Base-Base interactions energy: -206.167 where: short stacking energy: -99.236 Base-Backbone interact. energy: -0.041 local terms energy: -115.577462 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -23.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -324.990950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.990950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.990950 (E_RNA) where: Base-Base interactions energy: -210.827 where: short stacking energy: -101.177 Base-Backbone interact. energy: 0.072 local terms energy: -114.235292 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -291.901340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.901340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.901340 (E_RNA) where: Base-Base interactions energy: -186.898 where: short stacking energy: -94.991 Base-Backbone interact. energy: -0.086 local terms energy: -104.917899 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -320.012294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.012294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.012294 (E_RNA) where: Base-Base interactions energy: -190.094 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.056 local terms energy: -129.862442 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -186.914466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.914466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.914466 (E_RNA) where: Base-Base interactions energy: -102.717 where: short stacking energy: -51.278 Base-Backbone interact. energy: -0.538 local terms energy: -83.659582 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -7.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -217.436190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.436190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.436190 (E_RNA) where: Base-Base interactions energy: -115.473 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.949 local terms energy: -101.014559 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -139.658621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.658621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.658621 (E_RNA) where: Base-Base interactions energy: -46.256 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.047 local terms energy: -93.355822 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -122.087114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.087114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.087114 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -40.630 Base-Backbone interact. energy: -0.660 local terms energy: -79.963885 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -365.409526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.409526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.409526 (E_RNA) where: Base-Base interactions energy: -222.657 where: short stacking energy: -131.809 Base-Backbone interact. energy: 0.901 local terms energy: -143.653766 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -329.350955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.350955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.350955 (E_RNA) where: Base-Base interactions energy: -206.403 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.182 local terms energy: -122.765844 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -374.475748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.475748 (E_RNA) where: Base-Base interactions energy: -249.414 where: short stacking energy: -127.600 Base-Backbone interact. energy: 0.835 local terms energy: -125.897289 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -302.925118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.925118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.925118 (E_RNA) where: Base-Base interactions energy: -182.487 where: short stacking energy: -101.186 Base-Backbone interact. energy: -0.032 local terms energy: -120.405650 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -336.494435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.494435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.494435 (E_RNA) where: Base-Base interactions energy: -219.254 where: short stacking energy: -111.470 Base-Backbone interact. energy: -0.510 local terms energy: -116.730243 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -318.496879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.496879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.496879 (E_RNA) where: Base-Base interactions energy: -190.009 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.188 local terms energy: -128.299335 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -179.151988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.151988 (E_RNA) where: Base-Base interactions energy: -84.424 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.260 local terms energy: -94.467727 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -195.184842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.184842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.184842 (E_RNA) where: Base-Base interactions energy: -103.309 where: short stacking energy: -50.247 Base-Backbone interact. energy: -0.499 local terms energy: -91.377011 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -154.845976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.845976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.845976 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -60.586 Base-Backbone interact. energy: 0.442 local terms energy: -80.423646 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -3.425 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -123.475128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.475128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.475128 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -38.437 Base-Backbone interact. energy: -1.043 local terms energy: -75.231833 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -374.988497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.988497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988497 (E_RNA) where: Base-Base interactions energy: -246.308 where: short stacking energy: -128.058 Base-Backbone interact. energy: -0.285 local terms energy: -128.394737 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -329.743193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.743193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.743193 (E_RNA) where: Base-Base interactions energy: -215.385 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.648 local terms energy: -113.709646 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -28.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -364.237337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.237337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.237337 (E_RNA) where: Base-Base interactions energy: -229.542 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.233 local terms energy: -134.462139 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -306.894359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.894359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.894359 (E_RNA) where: Base-Base interactions energy: -194.144 where: short stacking energy: -117.835 Base-Backbone interact. energy: 0.305 local terms energy: -113.055375 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -325.283363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.283363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.283363 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -96.412 Base-Backbone interact. energy: -0.819 local terms energy: -113.116406 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -22.724 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: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -292.840679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.840679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840679 (E_RNA) where: Base-Base interactions energy: -179.192 where: short stacking energy: -100.460 Base-Backbone interact. energy: -0.038 local terms energy: -113.610395 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -202.058408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.058408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.058408 (E_RNA) where: Base-Base interactions energy: -113.984 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.040 local terms energy: -88.035111 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -208.834214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.834214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.834214 (E_RNA) where: Base-Base interactions energy: -126.208 where: short stacking energy: -66.348 Base-Backbone interact. energy: -0.239 local terms energy: -82.388133 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -154.047833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.047833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.047833 (E_RNA) where: Base-Base interactions energy: -62.039 where: short stacking energy: -33.339 Base-Backbone interact. energy: -0.437 local terms energy: -91.571682 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -130.390689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.390689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.390689 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.249 local terms energy: -77.447274 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -378.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.025905 (E_RNA) where: Base-Base interactions energy: -244.841 where: short stacking energy: -129.288 Base-Backbone interact. energy: -0.075 local terms energy: -133.109809 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -372.378123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378123 (E_RNA) where: Base-Base interactions energy: -238.470 where: short stacking energy: -130.286 Base-Backbone interact. energy: -0.080 local terms energy: -133.827982 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -317.918007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.918007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.918007 (E_RNA) where: Base-Base interactions energy: -203.028 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.255 local terms energy: -114.634687 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -321.992733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.992733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.992733 (E_RNA) where: Base-Base interactions energy: -205.149 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.534 local terms energy: -116.310014 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -295.771478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.771478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.771478 (E_RNA) where: Base-Base interactions energy: -184.490 where: short stacking energy: -103.542 Base-Backbone interact. energy: -0.792 local terms energy: -110.489137 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -22.819 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -277.361042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.361042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.361042 (E_RNA) where: Base-Base interactions energy: -168.387 where: short stacking energy: -93.399 Base-Backbone interact. energy: -1.430 local terms energy: -107.544348 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -205.055207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.055207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.055207 (E_RNA) where: Base-Base interactions energy: -105.412 where: short stacking energy: -75.089 Base-Backbone interact. energy: -0.738 local terms energy: -98.904713 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -181.216473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.216473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.216473 (E_RNA) where: Base-Base interactions energy: -89.278 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.631 local terms energy: -91.307601 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -148.400039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.400039 (E_RNA) where: Base-Base interactions energy: -61.469 where: short stacking energy: -50.207 Base-Backbone interact. energy: -0.209 local terms energy: -86.721954 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -11.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -119.458568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.458568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.458568 (E_RNA) where: Base-Base interactions energy: -44.846 where: short stacking energy: -31.675 Base-Backbone interact. energy: -0.429 local terms energy: -74.183310 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -381.905049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.905049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.905049 (E_RNA) where: Base-Base interactions energy: -237.925 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.308 local terms energy: -143.671905 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -349.974454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.974454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.974454 (E_RNA) where: Base-Base interactions energy: -223.517 where: short stacking energy: -123.294 Base-Backbone interact. energy: -0.225 local terms energy: -126.232581 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -336.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.636034 (E_RNA) where: Base-Base interactions energy: -221.700 where: short stacking energy: -99.181 Base-Backbone interact. energy: -1.102 local terms energy: -113.834286 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -297.090128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.090128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.090128 (E_RNA) where: Base-Base interactions energy: -190.297 where: short stacking energy: -84.885 Base-Backbone interact. energy: 1.462 local terms energy: -108.255653 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -320.368889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.368889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.368889 (E_RNA) where: Base-Base interactions energy: -211.521 where: short stacking energy: -106.039 Base-Backbone interact. energy: 1.540 local terms energy: -110.388043 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -286.301622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.301622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301622 (E_RNA) where: Base-Base interactions energy: -178.374 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.179 local terms energy: -107.748690 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -205.439842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.439842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.439842 (E_RNA) where: Base-Base interactions energy: -111.266 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.808 local terms energy: -93.365473 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -189.948671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.948671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.948671 (E_RNA) where: Base-Base interactions energy: -90.674 where: short stacking energy: -66.951 Base-Backbone interact. energy: 2.189 local terms energy: -101.463499 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -146.137636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.137636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.137636 (E_RNA) where: Base-Base interactions energy: -71.482 where: short stacking energy: -55.595 Base-Backbone interact. energy: 0.245 local terms energy: -74.900946 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -121.517685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.517685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.517685 (E_RNA) where: Base-Base interactions energy: -38.882 where: short stacking energy: -38.350 Base-Backbone interact. energy: -0.633 local terms energy: -82.002957 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -386.656073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.656073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.656073 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -128.122 Base-Backbone interact. energy: 2.969 local terms energy: -145.815920 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -359.955244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.955244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.955244 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -121.487 Base-Backbone interact. energy: 0.089 local terms energy: -127.469162 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -336.453383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453383 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.343 local terms energy: -133.115142 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -353.489552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.489552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.489552 (E_RNA) where: Base-Base interactions energy: -240.792 where: short stacking energy: -122.833 Base-Backbone interact. energy: -0.199 local terms energy: -112.497876 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -300.583556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.583556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.583556 (E_RNA) where: Base-Base interactions energy: -201.056 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.071 local terms energy: -99.456455 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -19.907 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -279.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.874174 (E_RNA) where: Base-Base interactions energy: -173.747 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.153 local terms energy: -105.974133 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -209.937954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.937954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.937954 (E_RNA) where: Base-Base interactions energy: -111.750 where: short stacking energy: -70.070 Base-Backbone interact. energy: -0.572 local terms energy: -97.615999 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -198.850217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.850217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.850217 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -73.544 Base-Backbone interact. energy: -0.562 local terms energy: -87.449149 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -168.250924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.250924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.250924 (E_RNA) where: Base-Base interactions energy: -78.046 where: short stacking energy: -58.220 Base-Backbone interact. energy: -0.474 local terms energy: -89.731308 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -120.721377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.721377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.721377 (E_RNA) where: Base-Base interactions energy: -48.160 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.460 local terms energy: -72.101632 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: 7.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -381.154223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.154223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154223 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -137.413 Base-Backbone interact. energy: -0.477 local terms energy: -128.300711 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -362.173497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.173497 (E_RNA) where: Base-Base interactions energy: -244.280 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.535 local terms energy: -117.358258 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -343.765347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.765347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.765347 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.515 local terms energy: -126.710050 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -321.759834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.759834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.759834 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -100.670 Base-Backbone interact. energy: -0.284 local terms energy: -107.357213 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -289.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.089219 (E_RNA) where: Base-Base interactions energy: -174.114 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.415 local terms energy: -114.559588 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -265.404416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.404416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.404416 (E_RNA) where: Base-Base interactions energy: -178.566 where: short stacking energy: -76.498 Base-Backbone interact. energy: -0.561 local terms energy: -86.276918 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -188.418689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.418689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.418689 (E_RNA) where: Base-Base interactions energy: -103.239 where: short stacking energy: -68.470 Base-Backbone interact. energy: -0.228 local terms energy: -84.951702 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -209.267167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.267167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.267167 (E_RNA) where: Base-Base interactions energy: -117.377 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.282 local terms energy: -91.607783 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -144.312440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.312440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.312440 (E_RNA) where: Base-Base interactions energy: -71.847 where: short stacking energy: -47.583 Base-Backbone interact. energy: -0.509 local terms energy: -71.957344 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.460 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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -144.490608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.490608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.490608 (E_RNA) where: Base-Base interactions energy: -82.499 where: short stacking energy: -53.504 Base-Backbone interact. energy: -0.295 local terms energy: -61.695895 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -390.418306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418306 (E_RNA) where: Base-Base interactions energy: -251.918 where: short stacking energy: -138.328 Base-Backbone interact. energy: 0.712 local terms energy: -139.211658 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -347.597638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.597638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.597638 (E_RNA) where: Base-Base interactions energy: -223.204 where: short stacking energy: -109.696 Base-Backbone interact. energy: -0.633 local terms energy: -123.761412 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -319.729137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.729137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.729137 (E_RNA) where: Base-Base interactions energy: -189.682 where: short stacking energy: -107.226 Base-Backbone interact. energy: 0.633 local terms energy: -130.680269 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -26.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -328.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.486681 (E_RNA) where: Base-Base interactions energy: -210.732 where: short stacking energy: -106.289 Base-Backbone interact. energy: 0.126 local terms energy: -117.880320 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -277.464745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.464745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.464745 (E_RNA) where: Base-Base interactions energy: -172.120 where: short stacking energy: -93.946 Base-Backbone interact. energy: -0.161 local terms energy: -105.183179 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -264.391027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.391027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.391027 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.302 local terms energy: -97.226223 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -166.101758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.101758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.101758 (E_RNA) where: Base-Base interactions energy: -82.607 where: short stacking energy: -44.630 Base-Backbone interact. energy: 0.484 local terms energy: -83.978729 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -190.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.754394 (E_RNA) where: Base-Base interactions energy: -95.432 where: short stacking energy: -57.155 Base-Backbone interact. energy: 0.274 local terms energy: -95.596894 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -124.256899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.256899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.256899 (E_RNA) where: Base-Base interactions energy: -48.642 where: short stacking energy: -38.870 Base-Backbone interact. energy: 0.635 local terms energy: -76.249031 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -131.101700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.101700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.101700 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -37.651 Base-Backbone interact. energy: 0.296 local terms energy: -93.746636 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -21.206 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -380.644070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.644070 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -135.093 Base-Backbone interact. energy: -0.569 local terms energy: -138.702845 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -358.039352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.039352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.039352 (E_RNA) where: Base-Base interactions energy: -233.968 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.566 local terms energy: -123.505408 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -351.231971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.231971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.231971 (E_RNA) where: Base-Base interactions energy: -229.880 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.193 local terms energy: -121.158581 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -323.744307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.744307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.744307 (E_RNA) where: Base-Base interactions energy: -208.131 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.027 local terms energy: -115.586537 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -287.353626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.353626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.353626 (E_RNA) where: Base-Base interactions energy: -190.092 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.491 local terms energy: -96.770514 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -267.578540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.578540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.578540 (E_RNA) where: Base-Base interactions energy: -151.507 where: short stacking energy: -85.263 Base-Backbone interact. energy: 1.890 local terms energy: -117.960942 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -139.727144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.727144 (E_RNA) where: Base-Base interactions energy: -53.690 where: short stacking energy: -42.422 Base-Backbone interact. energy: 1.277 local terms energy: -87.313888 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -137.045404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.045404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.045404 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -35.109 Base-Backbone interact. energy: -1.161 local terms energy: -72.629386 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: 0.242 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -134.719142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.719142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.719142 (E_RNA) where: Base-Base interactions energy: -47.168 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.563 local terms energy: -86.988829 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -123.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.498007 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -23.254 Base-Backbone interact. energy: -0.767 local terms energy: -72.682983 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -391.195535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.195535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.195535 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -139.275 Base-Backbone interact. energy: -0.035 local terms energy: -142.570990 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -377.733427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.733427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.733427 (E_RNA) where: Base-Base interactions energy: -240.640 where: short stacking energy: -126.748 Base-Backbone interact. energy: -0.449 local terms energy: -136.645160 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -362.613095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.613095 (E_RNA) where: Base-Base interactions energy: -230.603 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.580 local terms energy: -131.429858 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -322.710534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.710534 (E_RNA) where: Base-Base interactions energy: -206.680 where: short stacking energy: -121.732 Base-Backbone interact. energy: -0.178 local terms energy: -115.852251 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -304.643962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.643962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.643962 (E_RNA) where: Base-Base interactions energy: -192.357 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.323 local terms energy: -111.964069 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -270.735266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.735266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.735266 (E_RNA) where: Base-Base interactions energy: -164.102 where: short stacking energy: -94.589 Base-Backbone interact. energy: -1.162 local terms energy: -105.470989 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -159.534202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.534202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.534202 (E_RNA) where: Base-Base interactions energy: -65.004 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.216 local terms energy: -94.313961 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -147.575964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.575964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.575964 (E_RNA) where: Base-Base interactions energy: -62.864 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.305 local terms energy: -84.406819 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -8.228 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -134.819552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.819552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.819552 (E_RNA) where: Base-Base interactions energy: -72.007 where: short stacking energy: -55.983 Base-Backbone interact. energy: -0.890 local terms energy: -61.922457 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -128.357550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357550 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -40.788 Base-Backbone interact. energy: 1.978 local terms energy: -88.991742 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -382.304052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.304052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.304052 (E_RNA) where: Base-Base interactions energy: -242.535 where: short stacking energy: -137.203 Base-Backbone interact. energy: -0.020 local terms energy: -139.748592 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -363.500313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.500313 (E_RNA) where: Base-Base interactions energy: -240.794 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.774 local terms energy: -121.932824 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -31.142 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: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -351.327088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.327088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.327088 (E_RNA) where: Base-Base interactions energy: -227.886 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.170 local terms energy: -123.271062 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -322.280143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.280143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.280143 (E_RNA) where: Base-Base interactions energy: -204.820 where: short stacking energy: -109.025 Base-Backbone interact. energy: -0.619 local terms energy: -116.841180 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -283.789595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.789595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.789595 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.883 local terms energy: -105.679636 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -259.734743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734743 (E_RNA) where: Base-Base interactions energy: -158.063 where: short stacking energy: -76.942 Base-Backbone interact. energy: -1.074 local terms energy: -100.597742 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -17.205 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: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -150.269262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.269262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.269262 (E_RNA) where: Base-Base interactions energy: -75.851 where: short stacking energy: -59.517 Base-Backbone interact. energy: -0.259 local terms energy: -74.159027 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -143.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.807901 (E_RNA) where: Base-Base interactions energy: -61.616 where: short stacking energy: -59.721 Base-Backbone interact. energy: -0.170 local terms energy: -82.021021 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -146.993065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.993065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.993065 (E_RNA) where: Base-Base interactions energy: -64.826 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.139 local terms energy: -82.028428 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -133.819608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.819608 (E_RNA) where: Base-Base interactions energy: -49.478 where: short stacking energy: -43.472 Base-Backbone interact. energy: -0.592 local terms energy: -83.749703 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -375.204562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.204562 (E_RNA) where: Base-Base interactions energy: -236.756 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.919 local terms energy: -137.529229 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -358.978750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.978750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.978750 (E_RNA) where: Base-Base interactions energy: -230.831 where: short stacking energy: -116.635 Base-Backbone interact. energy: -0.401 local terms energy: -127.746272 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -31.758 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -335.341164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.341164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.341164 (E_RNA) where: Base-Base interactions energy: -205.657 where: short stacking energy: -109.950 Base-Backbone interact. energy: -0.379 local terms energy: -129.305327 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -307.688046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.688046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.688046 (E_RNA) where: Base-Base interactions energy: -194.158 where: short stacking energy: -99.501 Base-Backbone interact. energy: 0.185 local terms energy: -113.715356 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -291.279356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.279356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279356 (E_RNA) where: Base-Base interactions energy: -192.890 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.230 local terms energy: -98.159881 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -264.993818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.993818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.993818 (E_RNA) where: Base-Base interactions energy: -162.815 where: short stacking energy: -89.810 Base-Backbone interact. energy: 0.647 local terms energy: -102.826309 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -19.064 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: 427 Temperature: 1.200000 Total energy: -163.699211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.699211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.699211 (E_RNA) where: Base-Base interactions energy: -73.432 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.663 local terms energy: -89.604657 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -145.374370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.374370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.374370 (E_RNA) where: Base-Base interactions energy: -65.392 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.536 local terms energy: -79.446677 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -134.953325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.953325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.953325 (E_RNA) where: Base-Base interactions energy: -58.436 where: short stacking energy: -41.556 Base-Backbone interact. energy: 1.485 local terms energy: -78.002917 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: 2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -143.765788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.765788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.765788 (E_RNA) where: Base-Base interactions energy: -60.242 where: short stacking energy: -41.094 Base-Backbone interact. energy: 0.039 local terms energy: -83.562615 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -368.852130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.852130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.852130 (E_RNA) where: Base-Base interactions energy: -227.095 where: short stacking energy: -128.862 Base-Backbone interact. energy: -0.158 local terms energy: -141.599110 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -35.328 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -355.308964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.308964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.308964 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.377 local terms energy: -115.812204 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -333.613914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.613914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.613914 (E_RNA) where: Base-Base interactions energy: -208.908 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.110 local terms energy: -124.595936 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -339.806659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.806659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.806659 (E_RNA) where: Base-Base interactions energy: -217.280 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.106 local terms energy: -122.420578 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -294.550741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.550741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.550741 (E_RNA) where: Base-Base interactions energy: -172.967 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.252 local terms energy: -121.332237 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -230.285850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.285850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.285850 (E_RNA) where: Base-Base interactions energy: -133.645 where: short stacking energy: -68.478 Base-Backbone interact. energy: -1.080 local terms energy: -95.560741 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -168.580405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.580405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.580405 (E_RNA) where: Base-Base interactions energy: -78.369 where: short stacking energy: -52.395 Base-Backbone interact. energy: -0.530 local terms energy: -89.682027 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -140.906875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.906875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.906875 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -39.402 Base-Backbone interact. energy: 0.405 local terms energy: -80.424320 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: 1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -151.146610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.146610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.146610 (E_RNA) where: Base-Base interactions energy: -60.497 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.681 local terms energy: -89.968553 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -136.175647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.175647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.175647 (E_RNA) where: Base-Base interactions energy: -65.924 where: short stacking energy: -36.320 Base-Backbone interact. energy: 1.361 local terms energy: -71.612286 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -367.676742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676742 (E_RNA) where: Base-Base interactions energy: -231.911 where: short stacking energy: -132.287 Base-Backbone interact. energy: -0.043 local terms energy: -135.722330 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -33.000 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -345.375157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.375157 (E_RNA) where: Base-Base interactions energy: -211.045 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.002 local terms energy: -134.328169 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -33.058 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -352.818633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.818633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.818633 (E_RNA) where: Base-Base interactions energy: -239.516 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.532 local terms energy: -112.770871 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -346.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356217 (E_RNA) where: Base-Base interactions energy: -222.778 where: short stacking energy: -118.590 Base-Backbone interact. energy: -1.229 local terms energy: -122.349784 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -303.958291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.958291 (E_RNA) where: Base-Base interactions energy: -180.273 where: short stacking energy: -110.303 Base-Backbone interact. energy: -0.054 local terms energy: -123.631045 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -231.837610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.837610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.837610 (E_RNA) where: Base-Base interactions energy: -137.715 where: short stacking energy: -88.507 Base-Backbone interact. energy: -0.294 local terms energy: -93.828619 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -150.334447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.334447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.334447 (E_RNA) where: Base-Base interactions energy: -57.306 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.162 local terms energy: -92.867187 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -145.211966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.211966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.211966 (E_RNA) where: Base-Base interactions energy: -59.406 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.304 local terms energy: -85.502278 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -12.873 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: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -148.408864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.408864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.408864 (E_RNA) where: Base-Base interactions energy: -60.176 where: short stacking energy: -47.364 Base-Backbone interact. energy: -0.359 local terms energy: -87.873381 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -9.541 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -133.206811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.206811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.206811 (E_RNA) where: Base-Base interactions energy: -53.371 where: short stacking energy: -49.749 Base-Backbone interact. energy: -1.174 local terms energy: -78.661642 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -383.159365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.159365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.159365 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.011 local terms energy: -139.384337 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -357.629668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.629668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.629668 (E_RNA) where: Base-Base interactions energy: -226.887 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.967 local terms energy: -129.775533 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -29.333 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: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -358.758166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.758166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.758166 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.151 local terms energy: -124.706604 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -337.080915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.080915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.080915 (E_RNA) where: Base-Base interactions energy: -223.895 where: short stacking energy: -103.183 Base-Backbone interact. energy: -0.184 local terms energy: -113.001824 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -298.746418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.746418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.746418 (E_RNA) where: Base-Base interactions energy: -188.347 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.259 local terms energy: -110.140198 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -236.922772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922772 (E_RNA) where: Base-Base interactions energy: -138.212 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.952 local terms energy: -97.759269 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -159.470014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.470014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.470014 (E_RNA) where: Base-Base interactions energy: -67.351 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.149 local terms energy: -91.970105 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -133.913405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.913405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.913405 (E_RNA) where: Base-Base interactions energy: -55.126 where: short stacking energy: -48.929 Base-Backbone interact. energy: -0.652 local terms energy: -78.136057 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -138.816913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.816913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.816913 (E_RNA) where: Base-Base interactions energy: -58.668 where: short stacking energy: -41.051 Base-Backbone interact. energy: 3.060 local terms energy: -83.208483 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -121.646890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.646890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.646890 (E_RNA) where: Base-Base interactions energy: -27.900 where: short stacking energy: -26.978 Base-Backbone interact. energy: -0.557 local terms energy: -93.190729 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -383.391281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391281 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -141.579 Base-Backbone interact. energy: 1.035 local terms energy: -138.077733 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -386.188989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.188989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.188989 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -134.833 Base-Backbone interact. energy: -0.286 local terms energy: -135.890424 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -355.030408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.030408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.030408 (E_RNA) where: Base-Base interactions energy: -221.156 where: short stacking energy: -116.981 Base-Backbone interact. energy: 0.245 local terms energy: -134.120277 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -346.511803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.511803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511803 (E_RNA) where: Base-Base interactions energy: -228.853 where: short stacking energy: -107.676 Base-Backbone interact. energy: -0.456 local terms energy: -117.203210 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -302.172967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.172967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.172967 (E_RNA) where: Base-Base interactions energy: -183.967 where: short stacking energy: -105.582 Base-Backbone interact. energy: -0.051 local terms energy: -118.154900 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -224.600287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.600287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.600287 (E_RNA) where: Base-Base interactions energy: -125.248 where: short stacking energy: -72.609 Base-Backbone interact. energy: -0.540 local terms energy: -98.812374 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -18.666 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -149.552392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.552392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.552392 (E_RNA) where: Base-Base interactions energy: -61.280 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.494 local terms energy: -87.778457 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -145.554074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.554074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.554074 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.574 local terms energy: -79.516710 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -134.161363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.161363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.161363 (E_RNA) where: Base-Base interactions energy: -56.182 where: short stacking energy: -50.687 Base-Backbone interact. energy: -0.345 local terms energy: -77.633973 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -117.900149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.900149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.900149 (E_RNA) where: Base-Base interactions energy: -35.294 where: short stacking energy: -33.932 Base-Backbone interact. energy: -0.033 local terms energy: -82.573141 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: 1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -360.526249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.526249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.526249 (E_RNA) where: Base-Base interactions energy: -229.693 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.446 local terms energy: -130.386956 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -369.489137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489137 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.117 local terms energy: -135.599764 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -352.724687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.724687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.724687 (E_RNA) where: Base-Base interactions energy: -224.924 where: short stacking energy: -112.358 Base-Backbone interact. energy: 0.350 local terms energy: -128.150858 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -345.944975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.944975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.944975 (E_RNA) where: Base-Base interactions energy: -219.608 where: short stacking energy: -117.469 Base-Backbone interact. energy: 1.359 local terms energy: -127.695846 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -321.104019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.104019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.104019 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -119.308 Base-Backbone interact. energy: 0.105 local terms energy: -125.904882 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -32.072 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: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -219.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.910568 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.072 local terms energy: -94.947816 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -146.048572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.048572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.048572 (E_RNA) where: Base-Base interactions energy: -55.835 where: short stacking energy: -53.278 Base-Backbone interact. energy: -0.378 local terms energy: -89.835196 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -150.778415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.778415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.778415 (E_RNA) where: Base-Base interactions energy: -56.497 where: short stacking energy: -52.343 Base-Backbone interact. energy: -0.147 local terms energy: -94.134728 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -170.867852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.867852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.867852 (E_RNA) where: Base-Base interactions energy: -80.994 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.333 local terms energy: -89.540839 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -120.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.691454 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.486 local terms energy: -77.658808 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -367.562076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.562076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.562076 (E_RNA) where: Base-Base interactions energy: -232.795 where: short stacking energy: -131.263 Base-Backbone interact. energy: -0.289 local terms energy: -134.477811 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -383.584164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.584164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.584164 (E_RNA) where: Base-Base interactions energy: -246.665 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.748 local terms energy: -136.170836 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -35.712 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: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -353.407055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.407055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.407055 (E_RNA) where: Base-Base interactions energy: -227.639 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.058 local terms energy: -125.709886 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -32.372 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: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -332.062499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.062499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.062499 (E_RNA) where: Base-Base interactions energy: -220.439 where: short stacking energy: -117.952 Base-Backbone interact. energy: 0.018 local terms energy: -111.641611 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -297.573435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.573435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.573435 (E_RNA) where: Base-Base interactions energy: -179.146 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.250 local terms energy: -118.176871 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -233.876155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.876155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.876155 (E_RNA) where: Base-Base interactions energy: -125.682 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.143 local terms energy: -108.051026 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -157.560582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.560582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.560582 (E_RNA) where: Base-Base interactions energy: -63.882 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.397 local terms energy: -93.281821 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -121.171118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.171118 (E_RNA) where: Base-Base interactions energy: -37.821 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.173 local terms energy: -83.177496 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -138.426265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.426265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.426265 (E_RNA) where: Base-Base interactions energy: -51.556 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.149 local terms energy: -86.720577 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -121.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.600074 (E_RNA) where: Base-Base interactions energy: -39.134 where: short stacking energy: -37.799 Base-Backbone interact. energy: -1.071 local terms energy: -81.394759 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -386.186921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186921 (E_RNA) where: Base-Base interactions energy: -250.163 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.764 local terms energy: -135.259997 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -354.626171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.626171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.626171 (E_RNA) where: Base-Base interactions energy: -225.519 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.145 local terms energy: -128.962817 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -339.215363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.215363 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -112.250 Base-Backbone interact. energy: 0.060 local terms energy: -122.312076 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -346.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.106502 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.106 local terms energy: -125.421963 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -307.043259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.043259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.043259 (E_RNA) where: Base-Base interactions energy: -204.432 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.115 local terms energy: -102.496584 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -258.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.536468 (E_RNA) where: Base-Base interactions energy: -153.923 where: short stacking energy: -86.672 Base-Backbone interact. energy: -0.508 local terms energy: -104.105147 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -157.978168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.978168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.978168 (E_RNA) where: Base-Base interactions energy: -64.583 where: short stacking energy: -63.332 Base-Backbone interact. energy: 5.104 local terms energy: -98.499668 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -141.195088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.195088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.195088 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -49.044 Base-Backbone interact. energy: -0.606 local terms energy: -89.829875 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -122.486199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.486199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.486199 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.653 local terms energy: -84.233464 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -138.676587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.676587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.676587 (E_RNA) where: Base-Base interactions energy: -64.637 where: short stacking energy: -62.089 Base-Backbone interact. energy: 0.392 local terms energy: -74.431173 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -406.562742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.562742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.562742 (E_RNA) where: Base-Base interactions energy: -259.844 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.485 local terms energy: -146.233790 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -337.816038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.816038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.816038 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.168 local terms energy: -118.334210 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -350.631493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.631493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.631493 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.151 local terms energy: -132.595270 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -320.892646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.892646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.892646 (E_RNA) where: Base-Base interactions energy: -209.001 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.646 local terms energy: -111.245261 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -305.957636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.957636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.957636 (E_RNA) where: Base-Base interactions energy: -188.012 where: short stacking energy: -104.123 Base-Backbone interact. energy: 0.514 local terms energy: -118.460317 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -285.409483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.409483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.409483 (E_RNA) where: Base-Base interactions energy: -177.549 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.325 local terms energy: -107.535129 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -183.910337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.910337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.910337 (E_RNA) where: Base-Base interactions energy: -90.915 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.303 local terms energy: -92.693009 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -140.943054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.943054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.943054 (E_RNA) where: Base-Base interactions energy: -55.884 where: short stacking energy: -46.051 Base-Backbone interact. energy: 1.565 local terms energy: -86.623446 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -6.787 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -133.645046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.645046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.645046 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -48.231 Base-Backbone interact. energy: -0.165 local terms energy: -79.360452 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -12.034 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -144.596300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.596300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.596300 (E_RNA) where: Base-Base interactions energy: -59.316 where: short stacking energy: -59.316 Base-Backbone interact. energy: 0.217 local terms energy: -85.497137 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -405.859977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.859977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.859977 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -145.139 Base-Backbone interact. energy: -0.376 local terms energy: -143.107588 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -331.745481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.745481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.745481 (E_RNA) where: Base-Base interactions energy: -215.083 where: short stacking energy: -112.787 Base-Backbone interact. energy: 0.105 local terms energy: -116.766612 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -347.668868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.668868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.668868 (E_RNA) where: Base-Base interactions energy: -217.915 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.268 local terms energy: -129.485991 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -25.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -347.283945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.283945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.283945 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -105.995 Base-Backbone interact. energy: -0.282 local terms energy: -131.889784 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -280.791408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.791408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.791408 (E_RNA) where: Base-Base interactions energy: -176.118 where: short stacking energy: -94.526 Base-Backbone interact. energy: 0.036 local terms energy: -104.708922 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -274.988659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988659 (E_RNA) where: Base-Base interactions energy: -175.321 where: short stacking energy: -78.952 Base-Backbone interact. energy: -0.761 local terms energy: -98.906979 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -213.242886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.242886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.242886 (E_RNA) where: Base-Base interactions energy: -110.098 where: short stacking energy: -78.361 Base-Backbone interact. energy: -0.029 local terms energy: -103.116455 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -134.326650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.326650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.326650 (E_RNA) where: Base-Base interactions energy: -53.832 where: short stacking energy: -51.100 Base-Backbone interact. energy: -0.262 local terms energy: -80.232692 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -131.909915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.909915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.909915 (E_RNA) where: Base-Base interactions energy: -49.791 where: short stacking energy: -24.108 Base-Backbone interact. energy: 1.180 local terms energy: -83.299331 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: 3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -125.100348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.100348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.100348 (E_RNA) where: Base-Base interactions energy: -43.690 where: short stacking energy: -41.513 Base-Backbone interact. energy: -0.202 local terms energy: -81.208899 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -399.715985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.715985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.715985 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -141.880 Base-Backbone interact. energy: -0.157 local terms energy: -134.051685 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -365.619024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.619024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.619024 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.376 local terms energy: -124.254388 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -326.636966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.636966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.636966 (E_RNA) where: Base-Base interactions energy: -203.632 where: short stacking energy: -104.862 Base-Backbone interact. energy: 0.174 local terms energy: -123.179010 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -280.792399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.792399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.792399 (E_RNA) where: Base-Base interactions energy: -167.849 where: short stacking energy: -92.437 Base-Backbone interact. energy: -0.198 local terms energy: -112.745416 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -308.259425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.259425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.259425 (E_RNA) where: Base-Base interactions energy: -187.968 where: short stacking energy: -95.141 Base-Backbone interact. energy: -0.361 local terms energy: -119.931072 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -292.755631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.755631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.755631 (E_RNA) where: Base-Base interactions energy: -182.648 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.195 local terms energy: -109.912896 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -182.286920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.286920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.286920 (E_RNA) where: Base-Base interactions energy: -92.831 where: short stacking energy: -56.472 Base-Backbone interact. energy: -0.153 local terms energy: -89.303394 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -10.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -158.793559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.793559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.793559 (E_RNA) where: Base-Base interactions energy: -68.895 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.440 local terms energy: -89.458509 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -15.795 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -133.966126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.966126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.966126 (E_RNA) where: Base-Base interactions energy: -57.756 where: short stacking energy: -52.525 Base-Backbone interact. energy: -0.134 local terms energy: -76.075642 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -118.595089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.595089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.595089 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.247 local terms energy: -82.118143 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -371.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.918966 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -113.321 Base-Backbone interact. energy: 1.058 local terms energy: -133.792993 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -375.438902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.438902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438902 (E_RNA) where: Base-Base interactions energy: -238.143 where: short stacking energy: -130.885 Base-Backbone interact. energy: -0.056 local terms energy: -137.239561 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -342.051917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.051917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.051917 (E_RNA) where: Base-Base interactions energy: -215.618 where: short stacking energy: -119.768 Base-Backbone interact. energy: -0.109 local terms energy: -126.324385 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -268.558109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.558109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.558109 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -88.503 Base-Backbone interact. energy: 0.756 local terms energy: -100.239450 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -312.520509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.520509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.520509 (E_RNA) where: Base-Base interactions energy: -209.262 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.390 local terms energy: -102.868338 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -24.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -280.891289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.891289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.891289 (E_RNA) where: Base-Base interactions energy: -168.322 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.119 local terms energy: -112.449678 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -213.841685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.841685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.841685 (E_RNA) where: Base-Base interactions energy: -115.929 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.274 local terms energy: -97.638773 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -134.522458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.522458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.522458 (E_RNA) where: Base-Base interactions energy: -52.404 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.397 local terms energy: -81.721542 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -132.175737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.175737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.175737 (E_RNA) where: Base-Base interactions energy: -51.008 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.550 local terms energy: -80.617682 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.864517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.864517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.864517 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -39.359 Base-Backbone interact. energy: -0.378 local terms energy: -80.649623 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -366.556308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.556308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556308 (E_RNA) where: Base-Base interactions energy: -231.282 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.727 local terms energy: -134.547544 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -375.539851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.539851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.539851 (E_RNA) where: Base-Base interactions energy: -249.261 where: short stacking energy: -125.122 Base-Backbone interact. energy: 1.774 local terms energy: -128.053046 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -344.390015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.390015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.390015 (E_RNA) where: Base-Base interactions energy: -211.855 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.046 local terms energy: -132.488895 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -323.822669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.822669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.822669 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.167 local terms energy: -113.964787 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -27.786 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -279.994169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.994169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.994169 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.316 local terms energy: -115.258339 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -208.307661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307661 (E_RNA) where: Base-Base interactions energy: -108.440 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.156 local terms energy: -99.711804 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -255.240270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.240270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.240270 (E_RNA) where: Base-Base interactions energy: -156.796 where: short stacking energy: -88.827 Base-Backbone interact. energy: 1.798 local terms energy: -100.242376 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -136.733846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.733846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.733846 (E_RNA) where: Base-Base interactions energy: -51.045 where: short stacking energy: -50.381 Base-Backbone interact. energy: 2.378 local terms energy: -88.066609 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -132.382551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.382551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.382551 (E_RNA) where: Base-Base interactions energy: -45.689 where: short stacking energy: -40.745 Base-Backbone interact. energy: -0.272 local terms energy: -86.421518 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -133.301351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.301351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.301351 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.165 local terms energy: -83.067699 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -399.306099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.306099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.306099 (E_RNA) where: Base-Base interactions energy: -257.998 where: short stacking energy: -134.406 Base-Backbone interact. energy: -0.384 local terms energy: -140.923892 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -360.054262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.054262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054262 (E_RNA) where: Base-Base interactions energy: -237.438 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.189 local terms energy: -122.427241 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -345.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.101925 (E_RNA) where: Base-Base interactions energy: -232.242 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.094 local terms energy: -112.766668 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -341.731453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.731453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.731453 (E_RNA) where: Base-Base interactions energy: -225.266 where: short stacking energy: -116.664 Base-Backbone interact. energy: 0.245 local terms energy: -116.710569 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -296.170294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.170294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.170294 (E_RNA) where: Base-Base interactions energy: -179.193 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.121 local terms energy: -116.856534 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -23.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -225.736450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.736450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.736450 (E_RNA) where: Base-Base interactions energy: -126.180 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.166 local terms energy: -99.390545 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -266.224785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.224785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.224785 (E_RNA) where: Base-Base interactions energy: -175.180 where: short stacking energy: -98.901 Base-Backbone interact. energy: 2.768 local terms energy: -93.812708 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -174.136915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.136915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.136915 (E_RNA) where: Base-Base interactions energy: -104.562 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.229 local terms energy: -69.346290 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -138.089327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.089327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.089327 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -37.101 Base-Backbone interact. energy: -0.269 local terms energy: -88.968281 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -123.009764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.009764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.009764 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -43.812 Base-Backbone interact. energy: -0.164 local terms energy: -79.033750 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -7.318 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -396.920207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.920207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.920207 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -134.296 Base-Backbone interact. energy: -0.157 local terms energy: -142.366003 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -355.870342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.870342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.870342 (E_RNA) where: Base-Base interactions energy: -222.357 where: short stacking energy: -119.681 Base-Backbone interact. energy: 0.027 local terms energy: -133.540090 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -355.422525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.422525 (E_RNA) where: Base-Base interactions energy: -231.748 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.158 local terms energy: -123.516631 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -334.911122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.911122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.911122 (E_RNA) where: Base-Base interactions energy: -217.512 where: short stacking energy: -112.120 Base-Backbone interact. energy: -0.325 local terms energy: -117.073950 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -28.548 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -301.437619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.437619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.437619 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -110.870 Base-Backbone interact. energy: 1.290 local terms energy: -112.777814 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -276.056470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.056470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.056470 (E_RNA) where: Base-Base interactions energy: -174.290 where: short stacking energy: -90.718 Base-Backbone interact. energy: -1.245 local terms energy: -100.522057 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -218.547725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.547725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.547725 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -72.779 Base-Backbone interact. energy: -0.172 local terms energy: -95.279572 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -10.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -183.301776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.301776 (E_RNA) where: Base-Base interactions energy: -102.540 where: short stacking energy: -64.211 Base-Backbone interact. energy: -0.485 local terms energy: -80.276795 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -7.355 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: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -126.664957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.664957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.664957 (E_RNA) where: Base-Base interactions energy: -55.583 where: short stacking energy: -30.290 Base-Backbone interact. energy: -2.329 local terms energy: -68.753299 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -127.411369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.411369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.411369 (E_RNA) where: Base-Base interactions energy: -52.974 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.204 local terms energy: -74.233257 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -380.788013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788013 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -130.997 Base-Backbone interact. energy: 2.989 local terms energy: -140.317576 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -365.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500621 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -133.275 Base-Backbone interact. energy: -0.052 local terms energy: -132.433096 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -347.551558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.551558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.551558 (E_RNA) where: Base-Base interactions energy: -237.634 where: short stacking energy: -119.954 Base-Backbone interact. energy: 0.554 local terms energy: -110.471326 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -316.289654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.289654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.289654 (E_RNA) where: Base-Base interactions energy: -195.352 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.794 local terms energy: -120.144015 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -271.176936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.176936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.176936 (E_RNA) where: Base-Base interactions energy: -160.583 where: short stacking energy: -104.832 Base-Backbone interact. energy: -0.202 local terms energy: -110.391715 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -287.166837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.166837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.166837 (E_RNA) where: Base-Base interactions energy: -178.087 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.355 local terms energy: -108.724565 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -29.961 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -217.800861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.800861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.800861 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.315 local terms energy: -100.670590 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -182.961325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.961325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.961325 (E_RNA) where: Base-Base interactions energy: -92.045 where: short stacking energy: -65.269 Base-Backbone interact. energy: -1.138 local terms energy: -89.778499 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -135.262493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.262493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.262493 (E_RNA) where: Base-Base interactions energy: -44.755 where: short stacking energy: -44.599 Base-Backbone interact. energy: 3.167 local terms energy: -93.673927 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -128.737852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.737852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.737852 (E_RNA) where: Base-Base interactions energy: -50.644 where: short stacking energy: -50.644 Base-Backbone interact. energy: 1.013 local terms energy: -79.106379 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -15.037 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: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -389.327847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.327847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.327847 (E_RNA) where: Base-Base interactions energy: -253.164 where: short stacking energy: -132.643 Base-Backbone interact. energy: -0.220 local terms energy: -135.943472 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -37.720 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -358.307861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.307861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.307861 (E_RNA) where: Base-Base interactions energy: -230.319 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.334 local terms energy: -127.654558 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -358.896895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.896895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.896895 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.541 local terms energy: -121.976103 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -32.331 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: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -322.132369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.132369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.132369 (E_RNA) where: Base-Base interactions energy: -208.035 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.313 local terms energy: -113.784665 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -266.065344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065344 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -88.204 Base-Backbone interact. energy: -1.261 local terms energy: -117.026763 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -272.698578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.698578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.698578 (E_RNA) where: Base-Base interactions energy: -163.924 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.084 local terms energy: -108.691221 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -203.801676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.801676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.801676 (E_RNA) where: Base-Base interactions energy: -109.601 where: short stacking energy: -79.082 Base-Backbone interact. energy: 0.172 local terms energy: -94.371927 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -151.105776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.105776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.105776 (E_RNA) where: Base-Base interactions energy: -63.459 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.909 local terms energy: -86.738343 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -137.189964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.189964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.189964 (E_RNA) where: Base-Base interactions energy: -51.786 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.840 local terms energy: -84.563397 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -135.626046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.626046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.626046 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -36.195 Base-Backbone interact. energy: 0.001 local terms energy: -84.268524 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: 0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -400.538570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.538570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.538570 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -135.036 Base-Backbone interact. energy: 0.050 local terms energy: -136.795789 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -363.192512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.192512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.192512 (E_RNA) where: Base-Base interactions energy: -240.504 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.790 local terms energy: -121.898440 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -357.030155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.030155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.030155 (E_RNA) where: Base-Base interactions energy: -229.096 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.084 local terms energy: -127.850420 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -35.792 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: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -326.103198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.103198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.103198 (E_RNA) where: Base-Base interactions energy: -205.817 where: short stacking energy: -99.813 Base-Backbone interact. energy: -1.099 local terms energy: -119.186672 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -278.787862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.787862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.787862 (E_RNA) where: Base-Base interactions energy: -166.097 where: short stacking energy: -92.998 Base-Backbone interact. energy: -0.119 local terms energy: -112.571816 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -247.842562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.842562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.842562 (E_RNA) where: Base-Base interactions energy: -132.583 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.643 local terms energy: -114.617063 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -197.560840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.560840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.560840 (E_RNA) where: Base-Base interactions energy: -113.120 where: short stacking energy: -61.101 Base-Backbone interact. energy: 2.972 local terms energy: -87.413110 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -118.117245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.117245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.117245 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.506 local terms energy: -74.731516 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: 4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -135.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.622856 (E_RNA) where: Base-Base interactions energy: -48.218 where: short stacking energy: -45.725 Base-Backbone interact. energy: 3.256 local terms energy: -90.660383 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -121.078540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.078540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.078540 (E_RNA) where: Base-Base interactions energy: -43.387 where: short stacking energy: -40.312 Base-Backbone interact. energy: -1.506 local terms energy: -76.185608 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -397.783315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.783315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.783315 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.281 local terms energy: -143.929579 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -345.809557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.809557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.809557 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -101.421 Base-Backbone interact. energy: -1.289 local terms energy: -123.245828 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -343.682650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.682650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.682650 (E_RNA) where: Base-Base interactions energy: -211.845 where: short stacking energy: -110.944 Base-Backbone interact. energy: 0.651 local terms energy: -132.488494 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -330.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.879932 (E_RNA) where: Base-Base interactions energy: -207.737 where: short stacking energy: -110.566 Base-Backbone interact. energy: 0.540 local terms energy: -123.682350 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -285.842839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.842839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.842839 (E_RNA) where: Base-Base interactions energy: -168.997 where: short stacking energy: -84.027 Base-Backbone interact. energy: -0.207 local terms energy: -116.639167 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -23.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -237.682263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.682263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.682263 (E_RNA) where: Base-Base interactions energy: -123.996 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.198 local terms energy: -113.488921 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -147.080907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.080907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.080907 (E_RNA) where: Base-Base interactions energy: -61.920 where: short stacking energy: -56.542 Base-Backbone interact. energy: 0.252 local terms energy: -85.412717 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -159.283959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.283959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.283959 (E_RNA) where: Base-Base interactions energy: -62.914 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.097 local terms energy: -96.273677 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -14.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -127.497040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.497040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.497040 (E_RNA) where: Base-Base interactions energy: -56.807 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.233 local terms energy: -70.457015 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -127.791316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.791316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.791316 (E_RNA) where: Base-Base interactions energy: -49.243 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.114 local terms energy: -78.434172 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -5.589 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -397.501378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.501378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.501378 (E_RNA) where: Base-Base interactions energy: -256.869 where: short stacking energy: -140.703 Base-Backbone interact. energy: 0.578 local terms energy: -141.210479 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -359.041822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.041822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.041822 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -106.800 Base-Backbone interact. energy: -1.113 local terms energy: -121.023282 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -356.226263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.226263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.226263 (E_RNA) where: Base-Base interactions energy: -215.972 where: short stacking energy: -125.212 Base-Backbone interact. energy: -0.005 local terms energy: -140.249863 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -36.100 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -314.623123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.623123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.623123 (E_RNA) where: Base-Base interactions energy: -194.534 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.140 local terms energy: -119.948617 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -283.996127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.996127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.996127 (E_RNA) where: Base-Base interactions energy: -173.856 where: short stacking energy: -93.812 Base-Backbone interact. energy: -0.116 local terms energy: -110.023600 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -240.802252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.802252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.802252 (E_RNA) where: Base-Base interactions energy: -135.833 where: short stacking energy: -82.533 Base-Backbone interact. energy: 0.967 local terms energy: -105.936883 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -155.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.063777 (E_RNA) where: Base-Base interactions energy: -59.069 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.159 local terms energy: -95.835944 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -10.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -157.883051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.883051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.883051 (E_RNA) where: Base-Base interactions energy: -74.462 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.192 local terms energy: -83.228908 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -12.951 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -134.576670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.576670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.576670 (E_RNA) where: Base-Base interactions energy: -55.625 where: short stacking energy: -41.800 Base-Backbone interact. energy: -1.023 local terms energy: -77.928583 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -113.212252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.212252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.212252 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -41.594 Base-Backbone interact. energy: -0.055 local terms energy: -69.694534 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -1.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -390.376214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376214 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.403 local terms energy: -133.576908 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -369.257342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.257342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.257342 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.133 local terms energy: -129.895181 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -325.748220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.748220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.748220 (E_RNA) where: Base-Base interactions energy: -201.534 where: short stacking energy: -103.079 Base-Backbone interact. energy: -0.419 local terms energy: -123.795491 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -304.398984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.398984 (E_RNA) where: Base-Base interactions energy: -184.914 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.305 local terms energy: -119.180452 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -300.362835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.362835 (E_RNA) where: Base-Base interactions energy: -197.697 where: short stacking energy: -107.861 Base-Backbone interact. energy: -0.183 local terms energy: -102.483199 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -221.067058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.067058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.067058 (E_RNA) where: Base-Base interactions energy: -118.518 where: short stacking energy: -73.430 Base-Backbone interact. energy: 1.580 local terms energy: -104.129117 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -143.513357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.513357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.513357 (E_RNA) where: Base-Base interactions energy: -49.466 where: short stacking energy: -39.236 Base-Backbone interact. energy: -0.329 local terms energy: -93.717647 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -143.592158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.592158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.592158 (E_RNA) where: Base-Base interactions energy: -62.492 where: short stacking energy: -37.199 Base-Backbone interact. energy: 2.694 local terms energy: -83.794071 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -132.708491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.708491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.708491 (E_RNA) where: Base-Base interactions energy: -64.212 where: short stacking energy: -37.711 Base-Backbone interact. energy: -0.716 local terms energy: -67.780877 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -124.763983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.763983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.763983 (E_RNA) where: Base-Base interactions energy: -39.931 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.090 local terms energy: -84.742739 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -12.243 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: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -397.559098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.559098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.559098 (E_RNA) where: Base-Base interactions energy: -253.689 where: short stacking energy: -134.640 Base-Backbone interact. energy: -0.177 local terms energy: -143.693294 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -356.200907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.200907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.200907 (E_RNA) where: Base-Base interactions energy: -227.461 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.030 local terms energy: -128.710791 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -309.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.507883 (E_RNA) where: Base-Base interactions energy: -191.020 where: short stacking energy: -106.699 Base-Backbone interact. energy: -0.834 local terms energy: -117.653775 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -291.826740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.826740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.826740 (E_RNA) where: Base-Base interactions energy: -187.066 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.318 local terms energy: -104.442481 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -315.001724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.001724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.001724 (E_RNA) where: Base-Base interactions energy: -196.071 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.163 local terms energy: -118.768073 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -250.241826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.241826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.241826 (E_RNA) where: Base-Base interactions energy: -132.347 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.211 local terms energy: -117.684518 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -218.356437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.356437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.356437 (E_RNA) where: Base-Base interactions energy: -117.657 where: short stacking energy: -65.802 Base-Backbone interact. energy: -0.237 local terms energy: -100.462778 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -152.673737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.673737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.673737 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -57.780 Base-Backbone interact. energy: -0.025 local terms energy: -90.101706 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -146.010263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.010263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.010263 (E_RNA) where: Base-Base interactions energy: -57.062 where: short stacking energy: -52.264 Base-Backbone interact. energy: -0.319 local terms energy: -88.628562 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -119.701136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.701136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.701136 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -28.282 Base-Backbone interact. energy: -0.719 local terms energy: -81.934259 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -388.918035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.918035 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.056 local terms energy: -139.989785 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -327.851160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.851160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.851160 (E_RNA) where: Base-Base interactions energy: -208.971 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.361 local terms energy: -118.518864 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -355.802501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.802501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.802501 (E_RNA) where: Base-Base interactions energy: -224.854 where: short stacking energy: -121.690 Base-Backbone interact. energy: -0.200 local terms energy: -130.748974 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -313.246831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.246831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.246831 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -107.115 Base-Backbone interact. energy: -0.110 local terms energy: -122.222536 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -322.764383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.764383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.764383 (E_RNA) where: Base-Base interactions energy: -209.421 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.805 local terms energy: -112.538666 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -28.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -220.200185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.200185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.200185 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -59.633 Base-Backbone interact. energy: -1.317 local terms energy: -103.158338 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -244.381987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.381987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.381987 (E_RNA) where: Base-Base interactions energy: -157.635 where: short stacking energy: -64.300 Base-Backbone interact. energy: -1.017 local terms energy: -85.730110 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -135.343997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.343997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.343997 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -47.349 Base-Backbone interact. energy: 4.889 local terms energy: -73.601964 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -127.921685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.921685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.921685 (E_RNA) where: Base-Base interactions energy: -47.479 where: short stacking energy: -48.679 Base-Backbone interact. energy: 0.923 local terms energy: -81.366572 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -126.598356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.598356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.598356 (E_RNA) where: Base-Base interactions energy: -41.642 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.423 local terms energy: -84.532976 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -0.278 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -401.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.577836 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -140.629 Base-Backbone interact. energy: -0.157 local terms energy: -139.298348 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -323.248387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.248387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.248387 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.145 local terms energy: -127.550183 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -332.753646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.753646 (E_RNA) where: Base-Base interactions energy: -211.682 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.100 local terms energy: -120.971290 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -342.138389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.138389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.138389 (E_RNA) where: Base-Base interactions energy: -216.045 where: short stacking energy: -111.611 Base-Backbone interact. energy: -0.052 local terms energy: -126.040649 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -311.681329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.681329 (E_RNA) where: Base-Base interactions energy: -195.599 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.981 local terms energy: -115.101068 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -237.386862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386862 (E_RNA) where: Base-Base interactions energy: -131.037 where: short stacking energy: -79.857 Base-Backbone interact. energy: 1.772 local terms energy: -108.121107 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -240.995782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.995782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.995782 (E_RNA) where: Base-Base interactions energy: -140.124 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.030 local terms energy: -100.841253 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -148.552511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.552511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.552511 (E_RNA) where: Base-Base interactions energy: -71.360 where: short stacking energy: -53.745 Base-Backbone interact. energy: 2.097 local terms energy: -79.289412 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -141.652976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.652976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.652976 (E_RNA) where: Base-Base interactions energy: -67.027 where: short stacking energy: -44.693 Base-Backbone interact. energy: -0.414 local terms energy: -74.212548 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 0.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -125.449376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.449376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.449376 (E_RNA) where: Base-Base interactions energy: -45.451 where: short stacking energy: -41.671 Base-Backbone interact. energy: -0.475 local terms energy: -79.523725 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -405.351901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.351901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.351901 (E_RNA) where: Base-Base interactions energy: -259.220 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.335 local terms energy: -145.796976 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -325.776107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776107 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.280 local terms energy: -119.950509 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -312.359699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.359699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.359699 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -114.384 Base-Backbone interact. energy: -0.067 local terms energy: -122.268790 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -325.376085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.376085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.376085 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -110.589 Base-Backbone interact. energy: 0.029 local terms energy: -119.508566 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -283.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.462062 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.319 local terms energy: -103.938219 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -270.293531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.293531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.293531 (E_RNA) where: Base-Base interactions energy: -167.844 where: short stacking energy: -87.035 Base-Backbone interact. energy: -0.324 local terms energy: -102.124929 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -21.303 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: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -230.975995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.975995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.975995 (E_RNA) where: Base-Base interactions energy: -132.763 where: short stacking energy: -80.113 Base-Backbone interact. energy: -0.204 local terms energy: -98.008815 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -157.126452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.126452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.126452 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -55.444 Base-Backbone interact. energy: 3.544 local terms energy: -92.311852 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -158.628990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.628990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.628990 (E_RNA) where: Base-Base interactions energy: -66.740 where: short stacking energy: -46.952 Base-Backbone interact. energy: -0.552 local terms energy: -91.336752 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -120.757063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757063 (E_RNA) where: Base-Base interactions energy: -39.253 where: short stacking energy: -33.380 Base-Backbone interact. energy: -0.570 local terms energy: -80.934534 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -403.049521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.049521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.049521 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.098 local terms energy: -140.680164 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -329.944511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.944511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.944511 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -115.907 Base-Backbone interact. energy: -0.013 local terms energy: -132.322879 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -303.730679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.730679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730679 (E_RNA) where: Base-Base interactions energy: -189.945 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.439 local terms energy: -113.346671 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -304.542848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.542848 (E_RNA) where: Base-Base interactions energy: -194.931 where: short stacking energy: -104.806 Base-Backbone interact. energy: 1.566 local terms energy: -111.177800 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -23.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -313.437775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.437775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.437775 (E_RNA) where: Base-Base interactions energy: -185.222 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.016 local terms energy: -128.199889 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -259.296975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.296975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.296975 (E_RNA) where: Base-Base interactions energy: -166.593 where: short stacking energy: -86.039 Base-Backbone interact. energy: -0.228 local terms energy: -92.476063 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -207.466087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.466087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.466087 (E_RNA) where: Base-Base interactions energy: -112.277 where: short stacking energy: -57.978 Base-Backbone interact. energy: 0.582 local terms energy: -95.770652 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -134.162072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.162072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.162072 (E_RNA) where: Base-Base interactions energy: -53.216 where: short stacking energy: -48.714 Base-Backbone interact. energy: 1.348 local terms energy: -82.294512 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -5.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -135.915577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.915577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.915577 (E_RNA) where: Base-Base interactions energy: -54.368 where: short stacking energy: -47.233 Base-Backbone interact. energy: -0.854 local terms energy: -80.693764 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -153.518774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.518774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.518774 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -61.913 Base-Backbone interact. energy: -1.140 local terms energy: -85.244318 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -390.299798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.299798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.299798 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -138.787 Base-Backbone interact. energy: -0.095 local terms energy: -139.230619 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -322.835642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.835642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.835642 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.018 local terms energy: -121.576346 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -30.775 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -300.572229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.572229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.572229 (E_RNA) where: Base-Base interactions energy: -181.418 where: short stacking energy: -99.390 Base-Backbone interact. energy: -0.339 local terms energy: -118.815259 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -24.834 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -315.907088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.907088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.907088 (E_RNA) where: Base-Base interactions energy: -197.981 where: short stacking energy: -121.592 Base-Backbone interact. energy: -0.375 local terms energy: -117.551926 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -302.975032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.975032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.975032 (E_RNA) where: Base-Base interactions energy: -187.550 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.137 local terms energy: -115.288268 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -242.405673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.405673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.405673 (E_RNA) where: Base-Base interactions energy: -141.560 where: short stacking energy: -62.288 Base-Backbone interact. energy: -0.899 local terms energy: -99.946456 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -214.045197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.045197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.045197 (E_RNA) where: Base-Base interactions energy: -116.859 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.193 local terms energy: -96.993212 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -137.879433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.879433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.879433 (E_RNA) where: Base-Base interactions energy: -53.824 where: short stacking energy: -44.396 Base-Backbone interact. energy: 1.843 local terms energy: -85.899008 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -125.983568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.983568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.983568 (E_RNA) where: Base-Base interactions energy: -50.584 where: short stacking energy: -39.793 Base-Backbone interact. energy: -0.745 local terms energy: -74.654717 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -11.989 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -131.520599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.520599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.520599 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -43.520 Base-Backbone interact. energy: 1.853 local terms energy: -85.643092 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -6.353 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: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -386.902972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.902972 (E_RNA) where: Base-Base interactions energy: -242.105 where: short stacking energy: -137.891 Base-Backbone interact. energy: -0.206 local terms energy: -144.592256 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -349.870138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.870138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.870138 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.033 local terms energy: -145.526504 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -307.027236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.027236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027236 (E_RNA) where: Base-Base interactions energy: -181.722 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.657 local terms energy: -124.649067 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -28.285 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -330.657141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.657141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.657141 (E_RNA) where: Base-Base interactions energy: -213.285 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.228 local terms energy: -117.143916 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -201.387899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.387899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.387899 (E_RNA) where: Base-Base interactions energy: -111.691 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.265 local terms energy: -89.432255 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -275.007266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007266 (E_RNA) where: Base-Base interactions energy: -165.959 where: short stacking energy: -77.994 Base-Backbone interact. energy: -0.176 local terms energy: -108.872226 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -225.727567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.727567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.727567 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.290 local terms energy: -99.139679 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -16.330 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -140.642544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.642544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.642544 (E_RNA) where: Base-Base interactions energy: -52.049 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.128 local terms energy: -88.465652 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -131.522674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.522674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.522674 (E_RNA) where: Base-Base interactions energy: -53.454 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.381 local terms energy: -77.688225 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -0.435 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: 454 Temperature: 1.350000 Total energy: -123.063221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.063221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.063221 (E_RNA) where: Base-Base interactions energy: -45.569 where: short stacking energy: -44.808 Base-Backbone interact. energy: -0.017 local terms energy: -77.477029 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -382.699172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.699172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.699172 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -130.597 Base-Backbone interact. energy: -1.066 local terms energy: -140.455156 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -343.886886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.886886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.886886 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.573 local terms energy: -119.241752 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -304.084787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.084787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.084787 (E_RNA) where: Base-Base interactions energy: -181.720 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.322 local terms energy: -122.042952 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -328.784169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.784169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.784169 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -99.386 Base-Backbone interact. energy: -1.618 local terms energy: -113.606983 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -26.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -220.771808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.771808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.771808 (E_RNA) where: Base-Base interactions energy: -120.009 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.851 local terms energy: -99.912361 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -235.150624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.150624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.150624 (E_RNA) where: Base-Base interactions energy: -132.127 where: short stacking energy: -76.946 Base-Backbone interact. energy: -0.542 local terms energy: -102.481776 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -249.711805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.711805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.711805 (E_RNA) where: Base-Base interactions energy: -153.786 where: short stacking energy: -82.879 Base-Backbone interact. energy: -0.524 local terms energy: -95.402212 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -144.812444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.812444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.812444 (E_RNA) where: Base-Base interactions energy: -59.067 where: short stacking energy: -56.064 Base-Backbone interact. energy: 1.977 local terms energy: -87.721982 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -13.567 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -145.791091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.791091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.791091 (E_RNA) where: Base-Base interactions energy: -51.463 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.385 local terms energy: -93.942756 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -134.224360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.224360 (E_RNA) where: Base-Base interactions energy: -50.076 where: short stacking energy: -33.047 Base-Backbone interact. energy: -0.493 local terms energy: -83.655688 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -386.079662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.079662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.079662 (E_RNA) where: Base-Base interactions energy: -247.234 where: short stacking energy: -132.552 Base-Backbone interact. energy: 0.163 local terms energy: -139.009409 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -39.676 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -341.228262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.228262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.228262 (E_RNA) where: Base-Base interactions energy: -216.796 where: short stacking energy: -120.208 Base-Backbone interact. energy: -0.040 local terms energy: -124.393055 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -341.030517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.030517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.030517 (E_RNA) where: Base-Base interactions energy: -214.530 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.306 local terms energy: -126.193766 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -29.371 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: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -289.992821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992821 (E_RNA) where: Base-Base interactions energy: -176.043 where: short stacking energy: -100.737 Base-Backbone interact. energy: -0.046 local terms energy: -113.903820 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -280.911985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.911985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.911985 (E_RNA) where: Base-Base interactions energy: -167.623 where: short stacking energy: -99.624 Base-Backbone interact. energy: 0.310 local terms energy: -113.599015 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -211.253593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.253593 (E_RNA) where: Base-Base interactions energy: -118.182 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.023 local terms energy: -93.048532 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -275.384221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.384221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.384221 (E_RNA) where: Base-Base interactions energy: -164.100 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.170 local terms energy: -111.113929 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -139.557830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.557830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.557830 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.292 local terms energy: -81.126875 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: 4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -131.159534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.159534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.159534 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.353 local terms energy: -81.658279 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -149.827264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.827264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.827264 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -49.764 Base-Backbone interact. energy: 0.711 local terms energy: -79.202298 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -391.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.091373 (E_RNA) where: Base-Base interactions energy: -258.125 where: short stacking energy: -145.919 Base-Backbone interact. energy: 0.654 local terms energy: -133.619919 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -346.181183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.181183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.181183 (E_RNA) where: Base-Base interactions energy: -215.977 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.920 local terms energy: -129.284590 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -344.142643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.142643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.142643 (E_RNA) where: Base-Base interactions energy: -221.502 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.218 local terms energy: -122.422133 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -296.302203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.302203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.302203 (E_RNA) where: Base-Base interactions energy: -180.326 where: short stacking energy: -103.135 Base-Backbone interact. energy: -0.321 local terms energy: -115.655268 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -297.751532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.751532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.751532 (E_RNA) where: Base-Base interactions energy: -186.251 where: short stacking energy: -107.267 Base-Backbone interact. energy: 0.089 local terms energy: -111.589606 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -258.165672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.165672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.165672 (E_RNA) where: Base-Base interactions energy: -157.543 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.235 local terms energy: -100.387643 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -16.906 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -197.186170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.186170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.186170 (E_RNA) where: Base-Base interactions energy: -100.017 where: short stacking energy: -71.817 Base-Backbone interact. energy: -0.050 local terms energy: -97.119331 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -159.575691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.575691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.575691 (E_RNA) where: Base-Base interactions energy: -71.826 where: short stacking energy: -58.003 Base-Backbone interact. energy: -1.455 local terms energy: -86.294371 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -130.088299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.088299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.088299 (E_RNA) where: Base-Base interactions energy: -50.011 where: short stacking energy: -45.012 Base-Backbone interact. energy: 0.744 local terms energy: -80.822033 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -145.174835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.174835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.174835 (E_RNA) where: Base-Base interactions energy: -54.841 where: short stacking energy: -44.974 Base-Backbone interact. energy: 0.179 local terms energy: -90.512108 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -393.616961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616961 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -135.711 Base-Backbone interact. energy: -0.687 local terms energy: -135.185355 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -347.843617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.843617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.843617 (E_RNA) where: Base-Base interactions energy: -211.856 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.584 local terms energy: -135.403220 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -288.416382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.416382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.416382 (E_RNA) where: Base-Base interactions energy: -175.660 where: short stacking energy: -102.066 Base-Backbone interact. energy: 0.381 local terms energy: -113.137792 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -317.384201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.384201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.384201 (E_RNA) where: Base-Base interactions energy: -210.974 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.716 local terms energy: -105.693910 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -306.655893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.655893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.655893 (E_RNA) where: Base-Base interactions energy: -180.622 where: short stacking energy: -108.406 Base-Backbone interact. energy: -0.012 local terms energy: -126.021984 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -271.010114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.010114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.010114 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -90.413 Base-Backbone interact. energy: -0.182 local terms energy: -107.792047 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -166.335623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.335623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.335623 (E_RNA) where: Base-Base interactions energy: -74.889 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.113 local terms energy: -91.334136 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -201.967472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.967472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.967472 (E_RNA) where: Base-Base interactions energy: -111.223 where: short stacking energy: -54.401 Base-Backbone interact. energy: -0.760 local terms energy: -89.984407 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -137.238215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.238215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.238215 (E_RNA) where: Base-Base interactions energy: -59.828 where: short stacking energy: -41.977 Base-Backbone interact. energy: -0.960 local terms energy: -76.450415 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -114.652508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.652508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.652508 (E_RNA) where: Base-Base interactions energy: -39.566 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.118 local terms energy: -74.969311 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: 4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -384.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.322436 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.136 local terms energy: -138.963052 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -354.763095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.763095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.763095 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -119.540 Base-Backbone interact. energy: -0.450 local terms energy: -126.289200 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -299.343741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.343741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.343741 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -108.686 Base-Backbone interact. energy: 0.065 local terms energy: -122.051818 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -314.983149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.983149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.983149 (E_RNA) where: Base-Base interactions energy: -189.335 where: short stacking energy: -107.353 Base-Backbone interact. energy: 0.629 local terms energy: -126.277230 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -311.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.485486 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.683 local terms energy: -109.573967 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -282.838638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.838638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838638 (E_RNA) where: Base-Base interactions energy: -183.229 where: short stacking energy: -94.212 Base-Backbone interact. energy: -0.308 local terms energy: -99.301762 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -156.361754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.361754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.361754 (E_RNA) where: Base-Base interactions energy: -62.555 where: short stacking energy: -54.957 Base-Backbone interact. energy: 0.223 local terms energy: -94.030230 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -139.062873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.062873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.062873 (E_RNA) where: Base-Base interactions energy: -42.363 where: short stacking energy: -42.363 Base-Backbone interact. energy: 0.213 local terms energy: -96.912468 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -160.881606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.881606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.881606 (E_RNA) where: Base-Base interactions energy: -82.328 where: short stacking energy: -45.150 Base-Backbone interact. energy: -0.700 local terms energy: -77.854206 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: 2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -120.787181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.787181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.787181 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.400 local terms energy: -78.131803 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: 5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -361.445874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.445874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.445874 (E_RNA) where: Base-Base interactions energy: -226.741 where: short stacking energy: -125.355 Base-Backbone interact. energy: 0.545 local terms energy: -135.249392 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -390.127233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.127233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.127233 (E_RNA) where: Base-Base interactions energy: -261.084 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.857 local terms energy: -128.185944 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -36.295 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -302.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.185241 (E_RNA) where: Base-Base interactions energy: -178.345 where: short stacking energy: -106.947 Base-Backbone interact. energy: 4.143 local terms energy: -127.982682 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -297.449891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.449891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.449891 (E_RNA) where: Base-Base interactions energy: -182.929 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.302 local terms energy: -114.218147 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -326.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.094126 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.163 local terms energy: -111.911020 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -310.005184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.005184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.005184 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.354 local terms energy: -96.646159 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -18.829 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: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -138.609152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.609152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.609152 (E_RNA) where: Base-Base interactions energy: -52.549 where: short stacking energy: -37.940 Base-Backbone interact. energy: -0.469 local terms energy: -85.591822 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -138.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.596616 (E_RNA) where: Base-Base interactions energy: -52.311 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.528 local terms energy: -85.757717 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -132.692781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.692781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.692781 (E_RNA) where: Base-Base interactions energy: -56.058 where: short stacking energy: -42.064 Base-Backbone interact. energy: 1.531 local terms energy: -78.165705 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: 3.192 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -126.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.929901 (E_RNA) where: Base-Base interactions energy: -44.835 where: short stacking energy: -42.380 Base-Backbone interact. energy: -0.678 local terms energy: -81.415975 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -378.663416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.663416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.663416 (E_RNA) where: Base-Base interactions energy: -238.632 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.002 local terms energy: -140.029532 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -387.431316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.431316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.431316 (E_RNA) where: Base-Base interactions energy: -263.037 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.528 local terms energy: -123.865986 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -308.878724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.878724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.878724 (E_RNA) where: Base-Base interactions energy: -186.849 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.141 local terms energy: -121.888413 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -337.971120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.971120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.971120 (E_RNA) where: Base-Base interactions energy: -223.719 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.578 local terms energy: -113.673791 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -280.323759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323759 (E_RNA) where: Base-Base interactions energy: -173.236 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.039 local terms energy: -107.048063 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -297.624654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.624654 (E_RNA) where: Base-Base interactions energy: -194.251 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.974 local terms energy: -102.399373 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -185.608534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.608534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.608534 (E_RNA) where: Base-Base interactions energy: -91.345 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.865 local terms energy: -93.397735 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -166.295763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.295763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.295763 (E_RNA) where: Base-Base interactions energy: -67.622 where: short stacking energy: -45.852 Base-Backbone interact. energy: -0.216 local terms energy: -98.457196 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -135.792782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.792782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.792782 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -54.546 Base-Backbone interact. energy: 0.099 local terms energy: -80.168456 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -1.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -128.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.397368 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.965 local terms energy: -80.308744 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -1.330 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -397.166248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.166248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.166248 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.637 local terms energy: -132.112978 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -367.669965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669965 (E_RNA) where: Base-Base interactions energy: -234.890 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.015 local terms energy: -132.765305 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -360.720193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.720193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.720193 (E_RNA) where: Base-Base interactions energy: -230.255 where: short stacking energy: -123.640 Base-Backbone interact. energy: -0.213 local terms energy: -130.252458 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -300.882496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.882496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.882496 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -105.331 Base-Backbone interact. energy: -0.023 local terms energy: -127.191969 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -26.705 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -331.404258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.404258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.404258 (E_RNA) where: Base-Base interactions energy: -205.053 where: short stacking energy: -94.009 Base-Backbone interact. energy: -0.579 local terms energy: -125.772471 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -253.430577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.430577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.430577 (E_RNA) where: Base-Base interactions energy: -138.520 where: short stacking energy: -76.263 Base-Backbone interact. energy: 0.937 local terms energy: -115.848116 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -146.464564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.464564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.464564 (E_RNA) where: Base-Base interactions energy: -61.763 where: short stacking energy: -45.422 Base-Backbone interact. energy: 0.661 local terms energy: -85.361663 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -146.377099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.377099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.377099 (E_RNA) where: Base-Base interactions energy: -47.083 where: short stacking energy: -33.209 Base-Backbone interact. energy: -0.040 local terms energy: -99.253769 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -138.954261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.954261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.954261 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -42.644 Base-Backbone interact. energy: 0.117 local terms energy: -82.456374 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -121.044223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.044223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.044223 (E_RNA) where: Base-Base interactions energy: -28.651 where: short stacking energy: -28.481 Base-Backbone interact. energy: -0.118 local terms energy: -92.275436 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -392.285493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.285493 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -137.369 Base-Backbone interact. energy: -0.527 local terms energy: -132.187873 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -370.109152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.109152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.109152 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.008 local terms energy: -133.417472 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -37.819 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: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -351.021327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.021327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021327 (E_RNA) where: Base-Base interactions energy: -210.248 where: short stacking energy: -123.208 Base-Backbone interact. energy: -0.093 local terms energy: -140.679661 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -349.726085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.726085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.726085 (E_RNA) where: Base-Base interactions energy: -228.405 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.604 local terms energy: -120.717051 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -297.722245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.722245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.722245 (E_RNA) where: Base-Base interactions energy: -178.143 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.238 local terms energy: -119.341019 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -253.130008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.130008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.130008 (E_RNA) where: Base-Base interactions energy: -151.933 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.481 local terms energy: -100.716163 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -168.217749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.217749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.217749 (E_RNA) where: Base-Base interactions energy: -66.578 where: short stacking energy: -66.578 Base-Backbone interact. energy: -0.110 local terms energy: -101.530072 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -140.952979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.952979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.952979 (E_RNA) where: Base-Base interactions energy: -55.967 where: short stacking energy: -51.016 Base-Backbone interact. energy: 0.637 local terms energy: -85.623381 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -136.585086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.585086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.585086 (E_RNA) where: Base-Base interactions energy: -57.190 where: short stacking energy: -53.028 Base-Backbone interact. energy: -0.234 local terms energy: -79.160399 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -127.178682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.178682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.178682 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -25.371 Base-Backbone interact. energy: 0.327 local terms energy: -85.471871 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -382.020902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.020902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.020902 (E_RNA) where: Base-Base interactions energy: -251.311 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.205 local terms energy: -130.504662 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -359.027019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.027019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027019 (E_RNA) where: Base-Base interactions energy: -233.239 where: short stacking energy: -127.552 Base-Backbone interact. energy: 0.773 local terms energy: -126.560908 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -347.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.684791 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.064 local terms energy: -124.427621 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -315.942565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.942565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.942565 (E_RNA) where: Base-Base interactions energy: -197.199 where: short stacking energy: -92.614 Base-Backbone interact. energy: -0.970 local terms energy: -117.772815 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -299.263355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.263355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.263355 (E_RNA) where: Base-Base interactions energy: -185.476 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.737 local terms energy: -113.050470 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -27.169 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -250.310561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.310561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.310561 (E_RNA) where: Base-Base interactions energy: -138.430 where: short stacking energy: -70.097 Base-Backbone interact. energy: -0.583 local terms energy: -111.297625 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -169.243450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.243450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.243450 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -52.330 Base-Backbone interact. energy: 0.445 local terms energy: -101.868211 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -132.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.431939 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -37.838 Base-Backbone interact. energy: -0.359 local terms energy: -91.543701 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -0.244 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -128.476259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.476259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.476259 (E_RNA) where: Base-Base interactions energy: -54.412 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.473 local terms energy: -73.590563 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -138.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.006928 (E_RNA) where: Base-Base interactions energy: -68.260 where: short stacking energy: -37.513 Base-Backbone interact. energy: 0.034 local terms energy: -69.780901 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: 4.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -381.782919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.782919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.782919 (E_RNA) where: Base-Base interactions energy: -243.199 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.232 local terms energy: -138.351921 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -360.646217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.646217 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.051 local terms energy: -139.166010 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -343.375302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.375302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.375302 (E_RNA) where: Base-Base interactions energy: -215.442 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.570 local terms energy: -127.363810 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -35.120 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -282.322958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.322958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.322958 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.288 local terms energy: -106.320292 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -332.093543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.093543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.093543 (E_RNA) where: Base-Base interactions energy: -212.130 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.284 local terms energy: -119.679026 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -234.167049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.167049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.167049 (E_RNA) where: Base-Base interactions energy: -128.924 where: short stacking energy: -84.030 Base-Backbone interact. energy: -0.597 local terms energy: -104.646197 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -16.528 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -161.585119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.585119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.585119 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -59.909 Base-Backbone interact. energy: -0.728 local terms energy: -97.773782 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -139.234985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.234985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.234985 (E_RNA) where: Base-Base interactions energy: -54.802 where: short stacking energy: -42.319 Base-Backbone interact. energy: 0.770 local terms energy: -85.203667 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -151.406401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.406401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.406401 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.926 local terms energy: -98.724513 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -150.473428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.473428 (E_RNA) where: Base-Base interactions energy: -71.565 where: short stacking energy: -41.868 Base-Backbone interact. energy: 0.436 local terms energy: -79.344496 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: 1.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -385.389070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.389070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.389070 (E_RNA) where: Base-Base interactions energy: -247.567 where: short stacking energy: -129.625 Base-Backbone interact. energy: 0.116 local terms energy: -137.938004 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -359.552483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.552483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.552483 (E_RNA) where: Base-Base interactions energy: -221.488 where: short stacking energy: -123.642 Base-Backbone interact. energy: 2.000 local terms energy: -140.064202 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -358.229711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.229711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.229711 (E_RNA) where: Base-Base interactions energy: -227.860 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.252 local terms energy: -130.117229 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -304.618412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.618412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.618412 (E_RNA) where: Base-Base interactions energy: -188.737 where: short stacking energy: -106.357 Base-Backbone interact. energy: 1.333 local terms energy: -117.214731 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -319.003897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.003897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.003897 (E_RNA) where: Base-Base interactions energy: -215.753 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.115 local terms energy: -103.135180 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -260.431985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.431985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.431985 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.590 local terms energy: -112.774346 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -160.752576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.752576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.752576 (E_RNA) where: Base-Base interactions energy: -62.869 where: short stacking energy: -62.869 Base-Backbone interact. energy: -0.008 local terms energy: -97.874764 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -147.546747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.546747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.546747 (E_RNA) where: Base-Base interactions energy: -67.815 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.986 local terms energy: -78.745756 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: 5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -129.858616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.858616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.858616 (E_RNA) where: Base-Base interactions energy: -47.418 where: short stacking energy: -47.418 Base-Backbone interact. energy: -0.541 local terms energy: -81.899246 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -129.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.511140 (E_RNA) where: Base-Base interactions energy: -56.889 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.404 local terms energy: -72.218713 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -392.660253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660253 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.830 local terms energy: -139.568018 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -347.977439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.977439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.977439 (E_RNA) where: Base-Base interactions energy: -220.963 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.214 local terms energy: -126.800281 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -26.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -350.511767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.511767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.511767 (E_RNA) where: Base-Base interactions energy: -223.692 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.127 local terms energy: -126.692486 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -314.740963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.740963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.740963 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -100.243 Base-Backbone interact. energy: -0.349 local terms energy: -104.516260 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -303.518237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.518237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.518237 (E_RNA) where: Base-Base interactions energy: -183.289 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.917 local terms energy: -119.312513 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -247.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.603467 (E_RNA) where: Base-Base interactions energy: -149.033 where: short stacking energy: -81.425 Base-Backbone interact. energy: -1.804 local terms energy: -96.765958 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -19.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -155.880661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.880661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.880661 (E_RNA) where: Base-Base interactions energy: -69.884 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.354 local terms energy: -85.642365 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -177.868196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.868196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.868196 (E_RNA) where: Base-Base interactions energy: -89.624 where: short stacking energy: -47.736 Base-Backbone interact. energy: -0.162 local terms energy: -88.081915 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -130.239871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.239871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.239871 (E_RNA) where: Base-Base interactions energy: -46.438 where: short stacking energy: -45.728 Base-Backbone interact. energy: -0.223 local terms energy: -83.578543 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -6.787 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -133.577737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.577737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.577737 (E_RNA) where: Base-Base interactions energy: -59.647 where: short stacking energy: -48.565 Base-Backbone interact. energy: -0.547 local terms energy: -73.384432 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -364.161710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.161710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.161710 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.015 local terms energy: -137.046230 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -34.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -386.387863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.387863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.387863 (E_RNA) where: Base-Base interactions energy: -248.194 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.258 local terms energy: -137.936060 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -363.142660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.142660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.142660 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -128.555 Base-Backbone interact. energy: -0.043 local terms energy: -133.593437 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -344.589058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.589058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.589058 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -109.585 Base-Backbone interact. energy: -0.654 local terms energy: -124.113049 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -283.989754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.989754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.989754 (E_RNA) where: Base-Base interactions energy: -170.551 where: short stacking energy: -89.429 Base-Backbone interact. energy: -0.107 local terms energy: -113.331831 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -249.317153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.317153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.317153 (E_RNA) where: Base-Base interactions energy: -142.664 where: short stacking energy: -76.595 Base-Backbone interact. energy: -0.233 local terms energy: -106.420131 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -150.507263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.507263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.507263 (E_RNA) where: Base-Base interactions energy: -64.425 where: short stacking energy: -51.181 Base-Backbone interact. energy: 0.604 local terms energy: -86.685975 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -162.092477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.092477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.092477 (E_RNA) where: Base-Base interactions energy: -78.638 where: short stacking energy: -55.326 Base-Backbone interact. energy: -0.240 local terms energy: -83.214609 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -128.684262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.684262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.684262 (E_RNA) where: Base-Base interactions energy: -53.870 where: short stacking energy: -34.673 Base-Backbone interact. energy: 0.077 local terms energy: -74.891908 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.406 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: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -130.156148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156148 (E_RNA) where: Base-Base interactions energy: -53.814 where: short stacking energy: -38.130 Base-Backbone interact. energy: 2.981 local terms energy: -79.323441 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -368.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.041373 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.067 local terms energy: -136.324885 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -359.541335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.541335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.541335 (E_RNA) where: Base-Base interactions energy: -228.846 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.245 local terms energy: -130.450515 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -362.999843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.999843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.999843 (E_RNA) where: Base-Base interactions energy: -234.481 where: short stacking energy: -116.169 Base-Backbone interact. energy: 0.940 local terms energy: -129.458558 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -334.669771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.669771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.669771 (E_RNA) where: Base-Base interactions energy: -215.031 where: short stacking energy: -104.669 Base-Backbone interact. energy: -1.335 local terms energy: -118.303984 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -25.115 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -279.770869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.770869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.770869 (E_RNA) where: Base-Base interactions energy: -169.154 where: short stacking energy: -93.312 Base-Backbone interact. energy: -0.127 local terms energy: -110.489935 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -232.464457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.464457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.464457 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -79.378 Base-Backbone interact. energy: -1.190 local terms energy: -98.699196 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -197.745064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.745064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.745064 (E_RNA) where: Base-Base interactions energy: -109.371 where: short stacking energy: -76.933 Base-Backbone interact. energy: -0.599 local terms energy: -87.775654 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -163.434857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.434857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.434857 (E_RNA) where: Base-Base interactions energy: -79.293 where: short stacking energy: -59.074 Base-Backbone interact. energy: 1.471 local terms energy: -85.613149 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -129.657912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.657912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.657912 (E_RNA) where: Base-Base interactions energy: -46.907 where: short stacking energy: -46.907 Base-Backbone interact. energy: -0.229 local terms energy: -82.521756 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -119.699469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.699469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.699469 (E_RNA) where: Base-Base interactions energy: -47.637 where: short stacking energy: -40.537 Base-Backbone interact. energy: -0.472 local terms energy: -71.590338 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: 6.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -369.500186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.500186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.500186 (E_RNA) where: Base-Base interactions energy: -236.119 where: short stacking energy: -135.220 Base-Backbone interact. energy: -0.039 local terms energy: -133.341969 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -373.968579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968579 (E_RNA) where: Base-Base interactions energy: -228.581 where: short stacking energy: -126.108 Base-Backbone interact. energy: -0.013 local terms energy: -145.374860 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -371.353562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.353562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.353562 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -127.270 Base-Backbone interact. energy: -0.161 local terms energy: -129.733927 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -346.685549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.685549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.685549 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.624 local terms energy: -117.375149 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -289.911282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.911282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.911282 (E_RNA) where: Base-Base interactions energy: -181.030 where: short stacking energy: -100.224 Base-Backbone interact. energy: 0.321 local terms energy: -109.201746 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -249.310500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.310500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.310500 (E_RNA) where: Base-Base interactions energy: -146.782 where: short stacking energy: -81.966 Base-Backbone interact. energy: 0.281 local terms energy: -102.810049 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -190.922626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.922626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.922626 (E_RNA) where: Base-Base interactions energy: -110.007 where: short stacking energy: -67.698 Base-Backbone interact. energy: 1.300 local terms energy: -82.215547 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -168.847124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.847124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.847124 (E_RNA) where: Base-Base interactions energy: -92.992 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.721 local terms energy: -75.134611 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -154.281177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.281177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.281177 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.376 local terms energy: -94.099620 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -124.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.150184 (E_RNA) where: Base-Base interactions energy: -49.637 where: short stacking energy: -35.118 Base-Backbone interact. energy: -0.231 local terms energy: -74.281964 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: 9.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -365.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.260550 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -132.698 Base-Backbone interact. energy: -0.052 local terms energy: -129.119982 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -359.869437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869437 (E_RNA) where: Base-Base interactions energy: -221.791 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.291 local terms energy: -137.787124 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -33.724 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: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -372.875879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.875879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.875879 (E_RNA) where: Base-Base interactions energy: -246.559 where: short stacking energy: -129.336 Base-Backbone interact. energy: 1.411 local terms energy: -127.727776 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -323.491556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.491556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491556 (E_RNA) where: Base-Base interactions energy: -201.841 where: short stacking energy: -116.678 Base-Backbone interact. energy: -0.102 local terms energy: -121.548768 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -333.564084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.564084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.564084 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -102.551 Base-Backbone interact. energy: -0.151 local terms energy: -120.416284 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -268.398641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.398641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.398641 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -81.975 Base-Backbone interact. energy: -0.677 local terms energy: -109.608930 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -194.475427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.475427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475427 (E_RNA) where: Base-Base interactions energy: -98.441 where: short stacking energy: -59.197 Base-Backbone interact. energy: -0.620 local terms energy: -95.414247 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -169.215568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.215568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.215568 (E_RNA) where: Base-Base interactions energy: -83.785 where: short stacking energy: -59.313 Base-Backbone interact. energy: -0.104 local terms energy: -85.326028 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -129.376099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.376099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.376099 (E_RNA) where: Base-Base interactions energy: -46.503 where: short stacking energy: -44.451 Base-Backbone interact. energy: -0.401 local terms energy: -82.472081 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -147.561943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.561943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.561943 (E_RNA) where: Base-Base interactions energy: -59.500 where: short stacking energy: -54.863 Base-Backbone interact. energy: -0.046 local terms energy: -88.015724 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -366.945464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.945464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.945464 (E_RNA) where: Base-Base interactions energy: -235.668 where: short stacking energy: -129.831 Base-Backbone interact. energy: -0.141 local terms energy: -131.136802 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -355.362523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.362523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.362523 (E_RNA) where: Base-Base interactions energy: -231.286 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.200 local terms energy: -123.876642 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -30.572 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: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -336.957740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.957740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.957740 (E_RNA) where: Base-Base interactions energy: -217.325 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.015 local terms energy: -119.617964 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -359.786703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.786703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.786703 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.129 local terms energy: -134.255905 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -325.797840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.797840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.797840 (E_RNA) where: Base-Base interactions energy: -206.958 where: short stacking energy: -103.557 Base-Backbone interact. energy: -0.480 local terms energy: -118.359632 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -25.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -270.660517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660517 (E_RNA) where: Base-Base interactions energy: -159.802 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.589 local terms energy: -110.269206 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -24.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -180.679166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.679166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.679166 (E_RNA) where: Base-Base interactions energy: -96.532 where: short stacking energy: -63.675 Base-Backbone interact. energy: 1.967 local terms energy: -86.113443 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -175.283046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.283046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.283046 (E_RNA) where: Base-Base interactions energy: -88.428 where: short stacking energy: -54.569 Base-Backbone interact. energy: -0.458 local terms energy: -86.397570 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -116.955442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.955442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.955442 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -42.591 Base-Backbone interact. energy: -1.696 local terms energy: -70.877975 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: 3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -127.523989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.523989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.523989 (E_RNA) where: Base-Base interactions energy: -49.885 where: short stacking energy: -47.888 Base-Backbone interact. energy: -0.073 local terms energy: -77.565817 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -381.694609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.694609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.694609 (E_RNA) where: Base-Base interactions energy: -238.662 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.312 local terms energy: -142.720671 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -354.899469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.899469 (E_RNA) where: Base-Base interactions energy: -222.237 where: short stacking energy: -120.997 Base-Backbone interact. energy: 0.175 local terms energy: -132.837963 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -32.724 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: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -322.938451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.938451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.938451 (E_RNA) where: Base-Base interactions energy: -196.144 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.319 local terms energy: -126.475388 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -317.206891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.206891 (E_RNA) where: Base-Base interactions energy: -205.144 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.343 local terms energy: -111.720303 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -339.462603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.462603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.462603 (E_RNA) where: Base-Base interactions energy: -223.049 where: short stacking energy: -127.071 Base-Backbone interact. energy: 0.618 local terms energy: -117.030782 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -273.027546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.027546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.027546 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.745 local terms energy: -98.488193 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -183.621319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.621319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.621319 (E_RNA) where: Base-Base interactions energy: -92.105 where: short stacking energy: -57.517 Base-Backbone interact. energy: 0.466 local terms energy: -91.982576 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -11.409 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: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -182.225420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.225420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.225420 (E_RNA) where: Base-Base interactions energy: -85.013 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.260 local terms energy: -96.951698 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -132.095519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.095519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.095519 (E_RNA) where: Base-Base interactions energy: -41.156 where: short stacking energy: -38.963 Base-Backbone interact. energy: 0.105 local terms energy: -91.044595 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -116.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.760915 (E_RNA) where: Base-Base interactions energy: -40.100 where: short stacking energy: -36.634 Base-Backbone interact. energy: -0.860 local terms energy: -75.801640 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: 0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -371.807142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.807142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.807142 (E_RNA) where: Base-Base interactions energy: -225.627 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.005 local terms energy: -146.174906 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -384.312948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.312948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.312948 (E_RNA) where: Base-Base interactions energy: -242.624 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.126 local terms energy: -141.562272 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -342.178188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.178188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.178188 (E_RNA) where: Base-Base interactions energy: -213.414 where: short stacking energy: -106.610 Base-Backbone interact. energy: -1.039 local terms energy: -127.725291 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -297.745101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.745101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.745101 (E_RNA) where: Base-Base interactions energy: -178.440 where: short stacking energy: -93.712 Base-Backbone interact. energy: -1.064 local terms energy: -118.241141 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -21.371 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -340.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.749651 (E_RNA) where: Base-Base interactions energy: -220.107 where: short stacking energy: -117.427 Base-Backbone interact. energy: -0.217 local terms energy: -120.424970 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -32.347 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -256.115119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.115119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.115119 (E_RNA) where: Base-Base interactions energy: -146.573 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.126 local terms energy: -109.416619 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -196.166862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.166862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.166862 (E_RNA) where: Base-Base interactions energy: -107.373 where: short stacking energy: -62.380 Base-Backbone interact. energy: -0.359 local terms energy: -88.434364 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -181.949836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.949836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.949836 (E_RNA) where: Base-Base interactions energy: -92.854 where: short stacking energy: -58.345 Base-Backbone interact. energy: -0.475 local terms energy: -88.620414 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -134.018587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.018587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.018587 (E_RNA) where: Base-Base interactions energy: -51.970 where: short stacking energy: -51.615 Base-Backbone interact. energy: 0.441 local terms energy: -82.489522 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -150.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.039968 (E_RNA) where: Base-Base interactions energy: -53.807 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.217 local terms energy: -96.016259 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -369.814931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.814931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.814931 (E_RNA) where: Base-Base interactions energy: -230.087 where: short stacking energy: -132.106 Base-Backbone interact. energy: -0.028 local terms energy: -139.700483 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -361.338453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338453 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -120.705 Base-Backbone interact. energy: 0.112 local terms energy: -136.956451 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -340.376116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.376116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.376116 (E_RNA) where: Base-Base interactions energy: -214.355 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.145 local terms energy: -125.875423 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -342.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.680757 (E_RNA) where: Base-Base interactions energy: -217.808 where: short stacking energy: -113.131 Base-Backbone interact. energy: 2.840 local terms energy: -127.712740 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -299.946069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.946069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.946069 (E_RNA) where: Base-Base interactions energy: -190.157 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.093 local terms energy: -109.696218 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -223.523572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.523572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.523572 (E_RNA) where: Base-Base interactions energy: -130.085 where: short stacking energy: -69.720 Base-Backbone interact. energy: -0.419 local terms energy: -93.020043 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -184.558182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.558182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.558182 (E_RNA) where: Base-Base interactions energy: -94.561 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.967 local terms energy: -89.030098 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -171.137424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.137424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.137424 (E_RNA) where: Base-Base interactions energy: -71.434 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.190 local terms energy: -99.512750 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -137.569745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.569745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.569745 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.813 local terms energy: -78.199584 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: 0.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -129.689745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.689745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.689745 (E_RNA) where: Base-Base interactions energy: -42.441 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.899 local terms energy: -86.349487 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: 0.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -380.520125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.520125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.520125 (E_RNA) where: Base-Base interactions energy: -237.215 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.008 local terms energy: -143.296969 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -349.920028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.920028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.920028 (E_RNA) where: Base-Base interactions energy: -222.458 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.188 local terms energy: -127.274607 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -361.639520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.639520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.639520 (E_RNA) where: Base-Base interactions energy: -226.478 where: short stacking energy: -121.425 Base-Backbone interact. energy: -0.236 local terms energy: -134.925243 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -316.478571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.478571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.478571 (E_RNA) where: Base-Base interactions energy: -212.349 where: short stacking energy: -103.992 Base-Backbone interact. energy: -0.396 local terms energy: -103.733070 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -297.540290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.540290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.540290 (E_RNA) where: Base-Base interactions energy: -181.863 where: short stacking energy: -97.107 Base-Backbone interact. energy: 0.042 local terms energy: -115.718877 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -244.550206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.550206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.550206 (E_RNA) where: Base-Base interactions energy: -134.408 where: short stacking energy: -82.329 Base-Backbone interact. energy: 2.665 local terms energy: -112.807218 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -164.808907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.808907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.808907 (E_RNA) where: Base-Base interactions energy: -76.018 where: short stacking energy: -50.049 Base-Backbone interact. energy: 2.188 local terms energy: -90.978561 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -182.604287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.604287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.604287 (E_RNA) where: Base-Base interactions energy: -88.830 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.799 local terms energy: -92.975879 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -11.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -128.126571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.126571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.126571 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -43.851 Base-Backbone interact. energy: 2.008 local terms energy: -77.305136 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -128.468281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.468281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.468281 (E_RNA) where: Base-Base interactions energy: -57.243 where: short stacking energy: -45.770 Base-Backbone interact. energy: 0.928 local terms energy: -72.153011 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -373.370328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.370328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.370328 (E_RNA) where: Base-Base interactions energy: -229.484 where: short stacking energy: -127.587 Base-Backbone interact. energy: 0.324 local terms energy: -144.210382 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -35.647 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -373.597025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.597025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597025 (E_RNA) where: Base-Base interactions energy: -236.520 where: short stacking energy: -124.666 Base-Backbone interact. energy: -0.307 local terms energy: -136.769506 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -339.988558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.988558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.988558 (E_RNA) where: Base-Base interactions energy: -219.290 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.555 local terms energy: -120.143935 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -334.454301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.454301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.454301 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.783 local terms energy: -108.818354 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -284.081413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.081413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.081413 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.260 local terms energy: -109.279299 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -233.907636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.907636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.907636 (E_RNA) where: Base-Base interactions energy: -126.324 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.761 local terms energy: -106.822737 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -168.440475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.440475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.440475 (E_RNA) where: Base-Base interactions energy: -88.186 where: short stacking energy: -62.879 Base-Backbone interact. energy: -1.020 local terms energy: -79.235318 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -175.794895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.794895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794895 (E_RNA) where: Base-Base interactions energy: -84.179 where: short stacking energy: -56.660 Base-Backbone interact. energy: 0.652 local terms energy: -92.268132 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -138.790199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.790199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.790199 (E_RNA) where: Base-Base interactions energy: -55.632 where: short stacking energy: -43.691 Base-Backbone interact. energy: -0.301 local terms energy: -82.857055 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -127.597099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.597099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.597099 (E_RNA) where: Base-Base interactions energy: -57.269 where: short stacking energy: -29.815 Base-Backbone interact. energy: 0.832 local terms energy: -71.160292 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: 9.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -373.450935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.450935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.450935 (E_RNA) where: Base-Base interactions energy: -236.012 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.140 local terms energy: -137.299579 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -357.388374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.388374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.388374 (E_RNA) where: Base-Base interactions energy: -233.284 where: short stacking energy: -127.833 Base-Backbone interact. energy: -0.346 local terms energy: -123.758216 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -35.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -328.917013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.917013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.917013 (E_RNA) where: Base-Base interactions energy: -213.553 where: short stacking energy: -105.730 Base-Backbone interact. energy: -0.363 local terms energy: -115.000129 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -348.880493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.880493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.880493 (E_RNA) where: Base-Base interactions energy: -223.141 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.025 local terms energy: -125.714706 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -274.960465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.960465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.960465 (E_RNA) where: Base-Base interactions energy: -164.416 where: short stacking energy: -91.222 Base-Backbone interact. energy: -0.001 local terms energy: -110.543631 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -269.007276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.007276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.007276 (E_RNA) where: Base-Base interactions energy: -172.343 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.879 local terms energy: -95.784629 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -182.524035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.524035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.524035 (E_RNA) where: Base-Base interactions energy: -88.165 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.331 local terms energy: -94.028180 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -148.073946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.073946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.073946 (E_RNA) where: Base-Base interactions energy: -71.190 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.323 local terms energy: -76.560905 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -132.353828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.353828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.353828 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -41.891 Base-Backbone interact. energy: -0.211 local terms energy: -87.264552 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -138.414390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.414390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.414390 (E_RNA) where: Base-Base interactions energy: -58.373 where: short stacking energy: -48.751 Base-Backbone interact. energy: 1.479 local terms energy: -81.520813 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -376.051069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.051069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.051069 (E_RNA) where: Base-Base interactions energy: -240.193 where: short stacking energy: -123.547 Base-Backbone interact. energy: -0.454 local terms energy: -135.404406 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -358.459593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.459593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459593 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -126.930 Base-Backbone interact. energy: 0.233 local terms energy: -134.100522 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -326.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170133 (E_RNA) where: Base-Base interactions energy: -206.473 where: short stacking energy: -101.603 Base-Backbone interact. energy: -0.313 local terms energy: -119.384830 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -318.690628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.690628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.690628 (E_RNA) where: Base-Base interactions energy: -190.366 where: short stacking energy: -105.731 Base-Backbone interact. energy: -1.222 local terms energy: -127.102131 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -311.688763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.688763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.688763 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -97.873 Base-Backbone interact. energy: -0.212 local terms energy: -109.559738 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -272.288790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.288790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.288790 (E_RNA) where: Base-Base interactions energy: -159.723 where: short stacking energy: -85.141 Base-Backbone interact. energy: -1.024 local terms energy: -111.542229 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -180.637913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.637913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.637913 (E_RNA) where: Base-Base interactions energy: -86.370 where: short stacking energy: -55.604 Base-Backbone interact. energy: -1.669 local terms energy: -92.598478 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -138.095187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.095187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.095187 (E_RNA) where: Base-Base interactions energy: -49.730 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.500 local terms energy: -87.864247 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -143.446229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.446229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.446229 (E_RNA) where: Base-Base interactions energy: -45.121 where: short stacking energy: -45.121 Base-Backbone interact. energy: 0.439 local terms energy: -98.764637 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -138.284385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.284385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.284385 (E_RNA) where: Base-Base interactions energy: -43.869 where: short stacking energy: -42.973 Base-Backbone interact. energy: -0.493 local terms energy: -93.922772 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -378.874868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.874868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.874868 (E_RNA) where: Base-Base interactions energy: -244.893 where: short stacking energy: -143.195 Base-Backbone interact. energy: -0.099 local terms energy: -133.882919 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -371.020119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.020119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.020119 (E_RNA) where: Base-Base interactions energy: -238.672 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.012 local terms energy: -132.336735 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -323.305558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.305558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.305558 (E_RNA) where: Base-Base interactions energy: -200.146 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.348 local terms energy: -122.811367 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -323.239763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239763 (E_RNA) where: Base-Base interactions energy: -205.433 where: short stacking energy: -104.133 Base-Backbone interact. energy: -0.028 local terms energy: -117.778929 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -23.724 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: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -332.016803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.016803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.016803 (E_RNA) where: Base-Base interactions energy: -207.580 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.021 local terms energy: -124.416354 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -273.814878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.814878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.814878 (E_RNA) where: Base-Base interactions energy: -157.861 where: short stacking energy: -86.012 Base-Backbone interact. energy: -0.330 local terms energy: -115.624389 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -15.607 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: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -187.667605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.667605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.667605 (E_RNA) where: Base-Base interactions energy: -81.671 where: short stacking energy: -51.539 Base-Backbone interact. energy: -0.012 local terms energy: -105.984617 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -135.688413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.688413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.688413 (E_RNA) where: Base-Base interactions energy: -55.968 where: short stacking energy: -52.164 Base-Backbone interact. energy: 2.002 local terms energy: -81.723348 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -10.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -138.847472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.847472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.847472 (E_RNA) where: Base-Base interactions energy: -55.113 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.467 local terms energy: -83.267389 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -127.782536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.782536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.782536 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -54.436 Base-Backbone interact. energy: 1.005 local terms energy: -74.626291 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -367.875109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.875109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.875109 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -128.602 Base-Backbone interact. energy: -0.087 local terms energy: -132.372882 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -385.901264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.901264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.901264 (E_RNA) where: Base-Base interactions energy: -251.218 where: short stacking energy: -138.408 Base-Backbone interact. energy: -0.252 local terms energy: -134.431042 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -313.356979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.356979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.356979 (E_RNA) where: Base-Base interactions energy: -193.736 where: short stacking energy: -107.749 Base-Backbone interact. energy: 0.907 local terms energy: -120.528451 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -27.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -318.640412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.640412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.640412 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.100 local terms energy: -126.689565 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -305.637437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637437 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.242 local terms energy: -113.244290 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -296.216256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.216256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.216256 (E_RNA) where: Base-Base interactions energy: -167.919 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.283 local terms energy: -128.014123 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -188.465257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.465257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.465257 (E_RNA) where: Base-Base interactions energy: -103.482 where: short stacking energy: -74.524 Base-Backbone interact. energy: 0.848 local terms energy: -85.831617 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -5.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -152.605568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.605568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.605568 (E_RNA) where: Base-Base interactions energy: -59.979 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.384 local terms energy: -92.243393 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -129.580681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.580681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.580681 (E_RNA) where: Base-Base interactions energy: -59.781 where: short stacking energy: -37.171 Base-Backbone interact. energy: -1.909 local terms energy: -67.890845 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -128.501800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.501800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.501800 (E_RNA) where: Base-Base interactions energy: -59.560 where: short stacking energy: -29.783 Base-Backbone interact. energy: 2.655 local terms energy: -71.597724 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -387.127161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.127161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.127161 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -132.778 Base-Backbone interact. energy: -0.035 local terms energy: -134.772213 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -361.367132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.367132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.367132 (E_RNA) where: Base-Base interactions energy: -230.899 where: short stacking energy: -127.218 Base-Backbone interact. energy: -0.554 local terms energy: -129.913661 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -346.860498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.860498 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.076 local terms energy: -123.108983 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -323.869287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.869287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.869287 (E_RNA) where: Base-Base interactions energy: -194.188 where: short stacking energy: -117.962 Base-Backbone interact. energy: -0.190 local terms energy: -129.491024 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -273.843752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.843752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.843752 (E_RNA) where: Base-Base interactions energy: -160.873 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.029 local terms energy: -112.941284 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -290.098316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.098316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.098316 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -83.687 Base-Backbone interact. energy: -0.795 local terms energy: -105.471673 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -180.489366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.489366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.489366 (E_RNA) where: Base-Base interactions energy: -94.883 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.271 local terms energy: -85.335554 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -163.468558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.468558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.468558 (E_RNA) where: Base-Base interactions energy: -70.740 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.178 local terms energy: -92.550933 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -153.580118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.580118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.580118 (E_RNA) where: Base-Base interactions energy: -74.111 where: short stacking energy: -45.977 Base-Backbone interact. energy: 1.304 local terms energy: -80.773394 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -133.649956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.649956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.649956 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -39.276 Base-Backbone interact. energy: 0.317 local terms energy: -82.791762 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -387.540709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.540709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.540709 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.780 local terms energy: -134.972472 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -370.785161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785161 (E_RNA) where: Base-Base interactions energy: -238.162 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.867 local terms energy: -131.755585 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -364.297648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.297648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.297648 (E_RNA) where: Base-Base interactions energy: -233.936 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.023 local terms energy: -130.338717 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -33.994 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -293.769390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.769390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.769390 (E_RNA) where: Base-Base interactions energy: -182.797 where: short stacking energy: -104.342 Base-Backbone interact. energy: 0.608 local terms energy: -111.579948 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -279.527355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.527355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.527355 (E_RNA) where: Base-Base interactions energy: -166.894 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.274 local terms energy: -112.359654 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -295.650576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.650576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.650576 (E_RNA) where: Base-Base interactions energy: -180.786 where: short stacking energy: -80.422 Base-Backbone interact. energy: -0.902 local terms energy: -113.962570 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -165.347133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.347133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.347133 (E_RNA) where: Base-Base interactions energy: -83.556 where: short stacking energy: -55.044 Base-Backbone interact. energy: -0.225 local terms energy: -81.566031 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -174.878411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.878411 (E_RNA) where: Base-Base interactions energy: -92.947 where: short stacking energy: -66.288 Base-Backbone interact. energy: 0.420 local terms energy: -82.351495 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -5.577 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -128.575425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.575425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.575425 (E_RNA) where: Base-Base interactions energy: -57.188 where: short stacking energy: -53.389 Base-Backbone interact. energy: -0.611 local terms energy: -70.776675 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -127.872701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.872701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.872701 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -39.910 Base-Backbone interact. energy: -0.051 local terms energy: -73.011260 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: 2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -364.088997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.088997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.088997 (E_RNA) where: Base-Base interactions energy: -234.518 where: short stacking energy: -128.290 Base-Backbone interact. energy: -0.217 local terms energy: -129.354115 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -382.977089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.977089 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -134.018 Base-Backbone interact. energy: -1.204 local terms energy: -136.464496 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -359.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.202879 (E_RNA) where: Base-Base interactions energy: -224.388 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.004 local terms energy: -134.810503 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -291.380036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.380036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.380036 (E_RNA) where: Base-Base interactions energy: -181.497 where: short stacking energy: -99.976 Base-Backbone interact. energy: 0.001 local terms energy: -109.883388 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -294.996824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.996824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.996824 (E_RNA) where: Base-Base interactions energy: -189.390 where: short stacking energy: -101.371 Base-Backbone interact. energy: -0.970 local terms energy: -104.637090 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -280.438957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.438957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.438957 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -96.052 Base-Backbone interact. energy: -0.385 local terms energy: -111.486297 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -185.441878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.441878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.441878 (E_RNA) where: Base-Base interactions energy: -100.093 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.166 local terms energy: -85.182939 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -151.025852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.025852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.025852 (E_RNA) where: Base-Base interactions energy: -59.156 where: short stacking energy: -52.143 Base-Backbone interact. energy: -0.090 local terms energy: -91.779088 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -7.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -143.108690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.108690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.108690 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -40.568 Base-Backbone interact. energy: -1.185 local terms energy: -74.890071 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -5.049 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -130.786418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.786418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.786418 (E_RNA) where: Base-Base interactions energy: -59.342 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.208 local terms energy: -71.236987 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Aptamer1-81c69490_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -373.796057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.796057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.796057 (E_RNA) where: Base-Base interactions energy: -238.074 where: short stacking energy: -123.667 Base-Backbone interact. energy: 0.387 local terms energy: -136.108746 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -384.692746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.692746 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -138.414 Base-Backbone interact. energy: -0.289 local terms energy: -135.289216 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -359.874716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.874716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.874716 (E_RNA) where: Base-Base interactions energy: -231.702 where: short stacking energy: -129.627 Base-Backbone interact. energy: -0.423 local terms energy: -127.749563 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -293.594230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.594230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.594230 (E_RNA) where: Base-Base interactions energy: -188.507 where: short stacking energy: -104.471 Base-Backbone interact. energy: -0.317 local terms energy: -104.769823 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -311.339957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339957 (E_RNA) where: Base-Base interactions energy: -202.855 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.451 local terms energy: -108.033608 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -201.154522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.154522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.154522 (E_RNA) where: Base-Base interactions energy: -101.272 where: short stacking energy: -70.732 Base-Backbone interact. energy: -0.050 local terms energy: -99.833315 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -11.287 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -256.616001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.616001 (E_RNA) where: Base-Base interactions energy: -153.360 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.321 local terms energy: -102.934397 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -158.592530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.592530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.592530 (E_RNA) where: Base-Base interactions energy: -78.468 where: short stacking energy: -53.567 Base-Backbone interact. energy: 0.065 local terms energy: -80.190181 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -154.999761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.999761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.999761 (E_RNA) where: Base-Base interactions energy: -60.385 where: short stacking energy: -58.197 Base-Backbone interact. energy: 0.368 local terms energy: -94.981978 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -131.893966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.893966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.893966 (E_RNA) where: Base-Base interactions energy: -53.110 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.564 local terms energy: -78.220449 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE